4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid

C38H26N4O2 — CID 136902021

IUPAC4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C38H26N4O2/c43-38(44)26-13-11-25(12-14-26)37-33-21-19-31(41-33)35(23-7-3-1-4-8-23)29-17-15-27(39-29)28-16-18-30(40-28)36(24-9-5-2-6-10-24)32-20-22-34(37)42-32/h1-22,39,41-42H,(H,43,44)/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyUVPSGTWVTNGKNR-BXDIYPIMSA-N
MW570.65 g/mol
LogP9.40
Rot. Bonds4

About 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid

4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid (PubChem CID 136902021) has the molecular formula C38H26N4O2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
PubChem CID136902021
Molecular FormulaC38H26N4O2
Molecular Weight570.65 g/mol
Exact Mass570.21
IUPAC Name4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C38H26N4O2/c43-38(44)26-13-11-25(12-14-26)37-33-21-19-31(41-33)35(23-7-3-1-4-8-23)29-17-15-27(39-29)28-16-18-30(40-28)36(24-9-5-2-6-10-24)32-20-22-34(37)42-32/h1-22,39,41-42H,(H,43,44)/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyUVPSGTWVTNGKNR-BXDIYPIMSA-N
XLogP9.40
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
N-methyl-4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzamide
CID 136642660
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
4-[10,15,20-tris(2-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136829697
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333

Frequently Asked Questions

What is the IUPAC name of 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid?
The IUPAC name of 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid (CID 136902021) is 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid.
What is the SMILES notation for 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid?
The canonical SMILES for 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid is O=C(O)c1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3nc(c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid?
The InChIKey is UVPSGTWVTNGKNR-BXDIYPIMSA-N. The full InChI is InChI=1S/C38H26N4O2/c43-38(44)26-13-11-25(12-14-26)37-33-21-19-31(41-33)35(23-7-3-1-4-8-23)29-17-15-27(39-29)28-16-18-30(40-28)36(24-9-5-2-6-10-24)32-20-22-34(37)42-32/h1-22,39,41-42H,(H,43,44)/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-.
What are the key properties of 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid?
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid has a molecular weight of 570.65 g/mol, XLogP of 9.40, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid is sourced from PubChem (CID 136902021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).