4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile

C35H33N5 — CID 132991450

IUPAC4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile
SMILESCCC1=C(CC)c2cc3ccc([nH]3)c(-c3ccc(C#N)cc3)c3ccc(cc4nc(cc1n2)C(CC)=C4CC)[nH]3
InChIInChI=1S/C35H33N5/c1-5-25-27(7-3)33-19-34-28(8-4)26(6-2)32(40-34)18-24-14-16-30(38-24)35(22-11-9-21(20-36)10-12-22)29-15-13-23(37-29)17-31(25)39-33/h9-19,37-38H,5-8H2,1-4H3/b23-17-,24-18-,31-17-,32-18-,33-19-,34-19-,35-29-,35-30-
InChIKeyVWNWDRQEFDJLIW-OJYKOCMYSA-N
MW523.68 g/mol
LogP9.32
Rot. Bonds5

About 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile

4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile (PubChem CID 132991450) has the molecular formula C35H33N5 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile
PubChem CID132991450
Molecular FormulaC35H33N5
Molecular Weight523.68 g/mol
Exact Mass523.27
IUPAC Name4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile
SMILESCCC1=C(CC)c2cc3ccc([nH]3)c(-c3ccc(C#N)cc3)c3ccc(cc4nc(cc1n2)C(CC)=C4CC)[nH]3
InChIInChI=1S/C35H33N5/c1-5-25-27(7-3)33-19-34-28(8-4)26(6-2)32(40-34)18-24-14-16-30(38-24)35(22-11-9-21(20-36)10-12-22)29-15-13-23(37-29)17-31(25)39-33/h9-19,37-38H,5-8H2,1-4H3/b23-17-,24-18-,31-17-,32-18-,33-19-,34-19-,35-29-,35-30-
InChIKeyVWNWDRQEFDJLIW-OJYKOCMYSA-N
XLogP9.32
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile?
The IUPAC name of 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile (CID 132991450) is 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile.
What is the SMILES notation for 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile?
The canonical SMILES for 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile is CCC1=C(CC)c2cc3ccc([nH]3)c(-c3ccc(C#N)cc3)c3ccc(cc4nc(cc1n2)C(CC)=C4CC)[nH]3.
What is the InChIKey of 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile?
The InChIKey is VWNWDRQEFDJLIW-OJYKOCMYSA-N. The full InChI is InChI=1S/C35H33N5/c1-5-25-27(7-3)33-19-34-28(8-4)26(6-2)32(40-34)18-24-14-16-30(38-24)35(22-11-9-21(20-36)10-12-22)29-15-13-23(37-29)17-31(25)39-33/h9-19,37-38H,5-8H2,1-4H3/b23-17-,24-18-,31-17-,32-18-,33-19-,34-19-,35-29-,35-30-.
What are the key properties of 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile?
4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile has a molecular weight of 523.68 g/mol, XLogP of 9.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,13,17,18-tetraethyl-21,22-dihydroporphyrin-5-yl)benzonitrile is sourced from PubChem (CID 132991450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).