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

C71H54N8O8+4 — CID 89140919

IUPAC4-[[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
SMILESO=C(O)c1ccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cccc[n+]4Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cccc[n+]5Cc5ccc(OO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C71H50N8O8/c80-69(81)49-21-13-45(14-22-49)41-76-37-5-1-9-61(76)65-53-29-31-55(72-53)66(62-10-2-6-38-77(62)42-46-15-23-50(24-16-46)70(82)83)57-33-35-59(74-57)68(64-12-4-8-40-79(64)44-48-19-27-52(87-86)28-20-48)60-36-34-58(75-60)67(56-32-30-54(65)73-56)63-11-3-7-39-78(63)43-47-17-25-51(26-18-47)71(84)85/h1-40H,41-44H2,(H2-3,72,73,74,75,80,81,82,83,84,85,86)/p+4/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+
InChIKeyCPDOGKDINHABKK-KFWQXATKSA-R
MW1147.26 g/mol
LogP11.61
Rot. Bonds16

About 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

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 (PubChem CID 89140919) has the molecular formula C71H54N8O8+4 and a molecular weight of 1147.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID89140919
Molecular FormulaC71H54N8O8+4
Molecular Weight1147.26 g/mol
Exact Mass1146.40
IUPAC Name4-[[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
SMILESO=C(O)c1ccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cccc[n+]4Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cccc[n+]5Cc5ccc(OO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C71H50N8O8/c80-69(81)49-21-13-45(14-22-49)41-76-37-5-1-9-61(76)65-53-29-31-55(72-53)66(62-10-2-6-38-77(62)42-46-15-23-50(24-16-46)70(82)83)57-33-35-59(74-57)68(64-12-4-8-40-79(64)44-48-19-27-52(87-86)28-20-48)60-36-34-58(75-60)67(56-32-30-54(65)73-56)63-11-3-7-39-78(63)43-47-17-25-51(26-18-47)71(84)85/h1-40H,41-44H2,(H2-3,72,73,74,75,80,81,82,83,84,85,86)/p+4/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+
InChIKeyCPDOGKDINHABKK-KFWQXATKSA-R
XLogP11.61
TPSA214.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.26
LogP ≤ 511.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cccc[n+]4Cc4ccc(C(=O)O)cc4)c4nc(c(-c5cccc[n+]5Cc5ccc(OO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 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?
The InChIKey is CPDOGKDINHABKK-KFWQXATKSA-R. The full InChI is InChI=1S/C71H50N8O8/c80-69(81)49-21-13-45(14-22-49)41-76-37-5-1-9-61(76)65-53-29-31-55(72-53)66(62-10-2-6-38-77(62)42-46-15-23-50(24-16-46)70(82)83)57-33-35-59(74-57)68(64-12-4-8-40-79(64)44-48-19-27-52(87-86)28-20-48)60-36-34-58(75-60)67(56-32-30-54(65)73-56)63-11-3-7-39-78(63)43-47-17-25-51(26-18-47)71(84)85/h1-40H,41-44H2,(H2-3,72,73,74,75,80,81,82,83,84,85,86)/p+4/b65-53+,65-54+,66-55+,66-57+,67-56+,67-58+,68-59+,68-60+.
What are the key properties of 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?
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 has a molecular weight of 1147.26 g/mol, XLogP of 11.61, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89140919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).