2,13-BIS-(2,6-BIS(1-METHYLETHYL)PHENYL)-5,10,16,21-TETRAKIS(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)ANTHRA(9",1",2":6,5,10:10",5",6",6',5',10')DIAN


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID601019715


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CWUAUBJQQWLJFO-UHFFFAOYSA-N
Smiles	CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=CC(OC3=CC=C(C=C3)C(C)(C)CC(C)(C)C)=C3C4=CC=C5C6=CC=C7C8=C(OC9=CC=C(C=C9)C(C)(C)CC(C)(C)C)C=C9C(=O)N(C(=O)C%10=CC(OC%11=CC=C(C=C%11)C(C)(C)CC(C)(C)C)=C(C%11=CC=C(C%12=CC=C(C%13=C(OC%14=CC=C(C=C%14)C(C)(C)CC(C)(C)C)C=C(C1=O)C2=C3%13)C4=C5%12)C6=C7%11)C8=C9%10)C1=C(C=CC=C1C(C)C)C(C)C
InChI	InChI=1S/C124H130N2O8/c1-67(2)79-31-29-32-80(68(3)4)111(79)125-113(127)91-59-95(131-75-43-35-71(36-44-75)121(21,22)63-117(9,10)11)105-87-55-51-83-85-53-57-89-102-90(58-54-86(100(85)102)84-52-56-88(101(87)99(83)84)106-96(60-92(114(125)128)103(91)109(105)106)132-76-45-37-72(38-46-76)122(23,24)64-118(12,13)14)108-98(134-78-49-41-74(42-50-78)124(27,28)66-120(18,19)20)62-94-104-93(115(129)126(116(94)130)112-81(69(5)6)33-30-34-82(112)70(7)8)61-97(107(89)110(104)108)133-77-47-39-73(40-48-77)123(25,26)65-119(15,16)17/h29-62,67-70H,63-66H2,1-28H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C124H130N2O8
Molecular Weight	1774.98
AlogP	35.65
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	22.0
Polar Surface Area	111.68
Molecular species	None
Aromatic Rings	17.0
Heavy Atoms	134.0

Cross References

Resources	Reference
CAS NUMBER	333304-54-4
NORMAN SUSDAT
PubChem	59444928

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).