TETRAPHENYLPORPHYRIN

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Synonyms
Molecule Category Free-form
UNII SDB2SH8G5K
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key AQPPOLXYUQPDOD-LWQDQPMZSA-N
Smiles C1=Cc2nc1c(c3C=Cc([nH]3)c(c4ccccc4)c5ccc([nH]5)c(c6ccccc6)c7ccc(n7)c2c8ccccc8)c9ccccc9
InChI
InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45-46H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H30N4
Molecular Weight 614.74
AlogP 11.24
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 57.36
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL345046
FDA SRS SDB2SH8G5K
SureChEMBL SCHEMBL578886
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