4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C50H31N5O7 — CID 136748945

IUPAC4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccnc5c(O)cccc45)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H31N5O7/c56-42-3-1-2-33-32(24-25-51-47(33)42)46-40-22-20-38(54-40)44(27-6-12-30(13-7-27)49(59)60)36-18-16-34(52-36)43(26-4-10-29(11-5-26)48(57)58)35-17-19-37(53-35)45(39-21-23-41(46)55-39)28-8-14-31(15-9-28)50(61)62/h1-25,52,55-56H,(H,57,58)(H,59,60)(H,61,62)/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
InChIKeyGTHGHXDKMHXDRV-KQWSROBNSA-N
MW813.83 g/mol
LogP10.67
Rot. Bonds7

About 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 136748945) has the molecular formula C50H31N5O7 and a molecular weight of 813.83 g/mol. Its IUPAC name is 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID136748945
Molecular FormulaC50H31N5O7
Molecular Weight813.83 g/mol
Exact Mass813.22
IUPAC Name4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccnc5c(O)cccc45)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C50H31N5O7/c56-42-3-1-2-33-32(24-25-51-47(33)42)46-40-22-20-38(54-40)44(27-6-12-30(13-7-27)49(59)60)36-18-16-34(52-36)43(26-4-10-29(11-5-26)48(57)58)35-17-19-37(53-35)45(39-21-23-41(46)55-39)28-8-14-31(15-9-28)50(61)62/h1-25,52,55-56H,(H,57,58)(H,59,60)(H,61,62)/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-
InChIKeyGTHGHXDKMHXDRV-KQWSROBNSA-N
XLogP10.67
TPSA202.38 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.83
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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Related Compounds

4-[10,15,20-Tris(3-hydroxyphenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzoic acid
CID 135922391
CID 155142418
CID 155142418
4-[10,20-Bis(4-carboxyphenyl)-15-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 155291237
c-PB2(OH)2
CID 171713977
4-[15-(4-Carboxyphenyl)-10,20-bis(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 172877335
5,15-Di(4-pyridyl)-10,20-di(4-carboxyphenyl)porphine
CID 136249062
5,10-Di(4-carboxyphenyl)-15,20-di(4-pyridyl) porphyrin
CID 137326579
8-Hydroxyquinolinium salicylate
CID 139195448
N-(8-hydroxyquinolin-5-yl)-4-phenylbenzamide
CID 10132041
methyl 3-[(8-hydroxyquinolin-2-yl)-(6-methoxycarbonyl-1H-indol-3-yl)methyl]-1H-indole-6-carboxylate
CID 15389261
7-[10,15,20-Tris(8-hydroxyquinolin-7-yl)-21,23-dihydroporphyrin-5-yl]quinolin-8-ol
CID 16161249
4-[[2-[10,20-Bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-15-[1-[(4-hydroperoxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 89140919

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 136748945) is 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4ccnc5c(O)cccc45)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is GTHGHXDKMHXDRV-KQWSROBNSA-N. The full InChI is InChI=1S/C50H31N5O7/c56-42-3-1-2-33-32(24-25-51-47(33)42)46-40-22-20-38(54-40)44(27-6-12-30(13-7-27)49(59)60)36-18-16-34(52-36)43(26-4-10-29(11-5-26)48(57)58)35-17-19-37(53-35)45(39-21-23-41(46)55-39)28-8-14-31(15-9-28)50(61)62/h1-25,52,55-56H,(H,57,58)(H,59,60)(H,61,62)/b43-34-,43-35-,44-36-,44-38-,45-37-,45-39-,46-40-,46-41-.
What are the key properties of 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 813.83 g/mol, XLogP of 10.67, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(4-carboxyphenyl)-15-(8-hydroxyquinolin-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 136748945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).