4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C58H42N4O22 — CID 118724831

IUPAC4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)COc1cc(OCC(=O)O)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(OCC(=O)O)cc(OCC(=O)O)cc4OCC(=O)O)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(OCC(=O)O)c1
InChIInChI=1S/C58H42N4O22/c63-45(64)21-79-31-17-41(81-23-47(67)68)55(42(18-31)82-24-48(69)70)53-37-13-9-33(59-37)51(27-1-5-29(6-2-27)57(75)76)34-10-14-38(60-34)54(56-43(83-25-49(71)72)19-32(80-22-46(65)66)20-44(56)84-26-50(73)74)40-16-12-36(62-40)52(35-11-15-39(53)61-35)28-3-7-30(8-4-28)58(77)78/h1-20,59,62H,21-26H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b51-33-,51-34-,52-35-,52-36-,53-37+,53-39+,54-38+,54-40+
InChIKeyFEZCQSPGYXMNPV-JFYSEJRTSA-N
MW1146.98 g/mol
LogP7.50
Rot. Bonds24

About 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 118724831) has the molecular formula C58H42N4O22 and a molecular weight of 1146.98 g/mol. Its IUPAC name is 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID118724831
Molecular FormulaC58H42N4O22
Molecular Weight1146.98 g/mol
Exact Mass1146.23
IUPAC Name4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)COc1cc(OCC(=O)O)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(OCC(=O)O)cc(OCC(=O)O)cc4OCC(=O)O)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(OCC(=O)O)c1
InChIInChI=1S/C58H42N4O22/c63-45(64)21-79-31-17-41(81-23-47(67)68)55(42(18-31)82-24-48(69)70)53-37-13-9-33(59-37)51(27-1-5-29(6-2-27)57(75)76)34-10-14-38(60-34)54(56-43(83-25-49(71)72)19-32(80-22-46(65)66)20-44(56)84-26-50(73)74)40-16-12-36(62-40)52(35-11-15-39(53)61-35)28-3-7-30(8-4-28)58(77)78/h1-20,59,62H,21-26H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b51-33-,51-34-,52-35-,52-36-,53-37+,53-39+,54-38+,54-40+
InChIKeyFEZCQSPGYXMNPV-JFYSEJRTSA-N
XLogP7.50
TPSA411.14 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.98
LogP ≤ 57.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5,10,15,20-Tetrakis(4-carboxymethyloxyphenyl)-21H,23H-porphine
CID 16133335
2-[4-[10,15,20-Tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
CID 135404205
2-[4-[10,15,20-Tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
CID 135474596
2-[4-[10,15,20-Tris[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propanedioic acid
CID 136092253
2-[4-[10,20-Bis(2,4,6-trimethylphenyl)-15-[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-3,5-bis(carboxymethoxy)phenoxy]acetic acid
CID 118724830
2-[4-[10,15-Bis[4-(carboxymethoxy)phenyl]-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]acetic acid
CID 168284536
methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate
CID 139248957
methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate
CID 139248960
5,5',5'',5'''-[Porphyrin-5,10,15,20-tetrayltetrakis(benzene-4,1-diyloxymethanediyl)]tetrabenzene-1,3-dicarboxylate
CID 49777584
(FeIII) P2
CID 86572600
4-[15-(4-Carboxyphenyl)-10,20-bis[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 118724829
5,10,15,20-Tetra(3-(carboxymethyleneoxy)phenyl)porphyrin
CID 16170071

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 118724831) is 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)COc1cc(OCC(=O)O)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(OCC(=O)O)cc(OCC(=O)O)cc4OCC(=O)O)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)c(OCC(=O)O)c1.
What is the InChIKey of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is FEZCQSPGYXMNPV-JFYSEJRTSA-N. The full InChI is InChI=1S/C58H42N4O22/c63-45(64)21-79-31-17-41(81-23-47(67)68)55(42(18-31)82-24-48(69)70)53-37-13-9-33(59-37)51(27-1-5-29(6-2-27)57(75)76)34-10-14-38(60-34)54(56-43(83-25-49(71)72)19-32(80-22-46(65)66)20-44(56)84-26-50(73)74)40-16-12-36(62-40)52(35-11-15-39(53)61-35)28-3-7-30(8-4-28)58(77)78/h1-20,59,62H,21-26H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)/b51-33-,51-34-,52-35-,52-36-,53-37+,53-39+,54-38+,54-40+.
What are the key properties of 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1146.98 g/mol, XLogP of 7.50, 24 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-carboxyphenyl)-10,20-bis[2,4,6-tris(carboxymethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 118724831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).