4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

C72H56N8O6+4 — CID 58584363

IUPAC4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESCc1ccc(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(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H52N8O6/c1-46-14-16-47(17-15-46)42-77-38-6-2-10-62(77)66-54-30-32-56(73-54)67(63-11-3-7-39-78(63)43-48-18-24-51(25-19-48)70(81)82)58-34-36-60(75-58)69(65-13-5-9-41-80(65)45-50-22-28-53(29-23-50)72(85)86)61-37-35-59(76-61)68(57-33-31-55(66)74-57)64-12-4-8-40-79(64)44-49-20-26-52(27-21-49)71(83)84/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86)/p+4/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+
InChIKeyUZBFYZRROPOJKV-HQFQOVGFSA-R
MW1129.29 g/mol
LogP12.07
Rot. Bonds15

About 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid

4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (PubChem CID 58584363) has the molecular formula C72H56N8O6+4 and a molecular weight of 1129.29 g/mol. Its IUPAC name is 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
PubChem CID58584363
Molecular FormulaC72H56N8O6+4
Molecular Weight1129.29 g/mol
Exact Mass1128.43
IUPAC Name4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
SMILESCc1ccc(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(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H52N8O6/c1-46-14-16-47(17-15-46)42-77-38-6-2-10-62(77)66-54-30-32-56(73-54)67(63-11-3-7-39-78(63)43-48-18-24-51(25-19-48)70(81)82)58-34-36-60(75-58)69(65-13-5-9-41-80(65)45-50-22-28-53(29-23-50)72(85)86)61-37-35-59(76-61)68(57-33-31-55(66)74-57)64-12-4-8-40-79(64)44-49-20-26-52(27-21-49)71(83)84/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86)/p+4/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+
InChIKeyUZBFYZRROPOJKV-HQFQOVGFSA-R
XLogP12.07
TPSA184.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.29
LogP ≤ 512.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)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-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid (CID 58584363) is 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)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-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)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-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is Cc1ccc(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(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
The InChIKey is UZBFYZRROPOJKV-HQFQOVGFSA-R. The full InChI is InChI=1S/C72H52N8O6/c1-46-14-16-47(17-15-46)42-77-38-6-2-10-62(77)66-54-30-32-56(73-54)67(63-11-3-7-39-78(63)43-48-18-24-51(25-19-48)70(81)82)58-34-36-60(75-58)69(65-13-5-9-41-80(65)45-50-22-28-53(29-23-50)72(85)86)61-37-35-59(76-61)68(57-33-31-55(66)74-57)64-12-4-8-40-79(64)44-49-20-26-52(27-21-49)71(83)84/h2-41H,42-45H2,1H3,(H-3,73,74,75,76,81,82,83,84,85,86)/p+4/b66-54+,66-55+,67-56+,67-58+,68-57+,68-59+,69-60+,69-61+.
What are the key properties of 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid?
4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid has a molecular weight of 1129.29 g/mol, XLogP of 12.07, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[10,15-bis[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-20-[1-[(4-methylphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58584363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).