4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid

C40H26N4O6 — CID 132526621

IUPAC4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C40H26N4O6/c45-38(46)24-7-1-21(2-8-24)35-29-15-13-27(41-29)28-14-16-30(42-28)36(22-3-9-25(10-4-22)39(47)48)32-18-20-34(44-32)37(33-19-17-31(35)43-33)23-5-11-26(12-6-23)40(49)50/h1-20,41-43H,(H,45,46)(H,47,48)(H,49,50)/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyIHNBNOQYIVYYJS-BXDIYPIMSA-N
MW658.67 g/mol
LogP8.79
Rot. Bonds6

About 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid

4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid (PubChem CID 132526621) has the molecular formula C40H26N4O6 and a molecular weight of 658.67 g/mol. Its IUPAC name is 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid
PubChem CID132526621
Molecular FormulaC40H26N4O6
Molecular Weight658.67 g/mol
Exact Mass658.19
IUPAC Name4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C40H26N4O6/c45-38(46)24-7-1-21(2-8-24)35-29-15-13-27(41-29)28-14-16-30(42-28)36(22-3-9-25(10-4-22)39(47)48)32-18-20-34(44-32)37(33-19-17-31(35)43-33)23-5-11-26(12-6-23)40(49)50/h1-20,41-43H,(H,45,46)(H,47,48)(H,49,50)/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-
InChIKeyIHNBNOQYIVYYJS-BXDIYPIMSA-N
XLogP8.79
TPSA172.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.67
LogP ≤ 58.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
(2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid
CID 5479494
5-[4-[10,15,20-Tris[4-(3,5-dicarboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 44322946
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
Porphirin
CID 135507718
18-(2-Carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 5360596
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
Chlorophyllin ligand
CID 5480978
Tetrakis(3,5-dicarboxyphenyl)porphyrin
CID 44240544
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid (CID 132526621) is 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid?
The InChIKey is IHNBNOQYIVYYJS-BXDIYPIMSA-N. The full InChI is InChI=1S/C40H26N4O6/c45-38(46)24-7-1-21(2-8-24)35-29-15-13-27(41-29)28-14-16-30(42-28)36(22-3-9-25(10-4-22)39(47)48)32-18-20-34(44-32)37(33-19-17-31(35)43-33)23-5-11-26(12-6-23)40(49)50/h1-20,41-43H,(H,45,46)(H,47,48)(H,49,50)/b28-27-,35-29-,35-31-,36-30-,36-32-,37-33-,37-34-.
What are the key properties of 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid?
4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid has a molecular weight of 658.67 g/mol, XLogP of 8.79, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-bis(4-carboxyphenyl)-23,24-dihydro-21H-corrin-5-yl]benzoic acid is sourced from PubChem (CID 132526621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).