zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

C56H52N4O4S2Zn — CID 139261961

About zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate

zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (PubChem CID 139261961) has the molecular formula C56H52N4O4S2Zn and a molecular weight of 974.58 g/mol. Its IUPAC name is zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

Molecular Properties

• Compound Name: zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
• PubChem CID: 139261961
• Molecular Formula: C56H52N4O4S2Zn
• Molecular Weight: 974.58 g/mol
• Exact Mass: 972.27
• IUPAC Name: zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
• SMILES: CCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2]
• InChI: InChI=1S/C56H53N4O4S2.Zn/c1-5-7-9-11-13-39-23-33-49(65-39)53-45-29-27-43(58-45)51(35-15-19-37(20-16-35)55(61)63-3)41-25-26-42(57-41)52(36-17-21-38(22-18-36)56(62)64-4)44-28-30-46(59-44)54(48-32-31-47(53)60-48)50-34-24-40(66-50)14-12-10-8-6-2;/h15-34H,5-14H2,1-4H3,(H-,57,58,59,60,61,62);/q-1;+2/p-1/b51-41-,51-43-,52-42-,52-44-,53-45+,53-47+,54-46+,54-48+
• InChIKey: OKZRXMKVALWPMB-ONQNBMPDSA-M
• XLogP: 14.52
• TPSA: 106.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.58
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

The IUPAC name of zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate (CID 139261961) is zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate.

What is the SMILES notation for zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

The canonical SMILES for zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is CCCCCCc1ccc(-c2c3nc(c(-c4ccc(CCCCCC)s4)c4ccc([n-]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5ccc(C(=O)OC)cc5)c5ccc2[n-]5)C=C4)C=C3)s1.[Zn+2].

What is the InChIKey of zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

The InChIKey is OKZRXMKVALWPMB-ONQNBMPDSA-M. The full InChI is InChI=1S/C56H53N4O4S2.Zn/c1-5-7-9-11-13-39-23-33-49(65-39)53-45-29-27-43(58-45)51(35-15-19-37(20-16-35)55(61)63-3)41-25-26-42(57-41)52(36-17-21-38(22-18-36)56(62)64-4)44-28-30-46(59-44)54(48-32-31-47(53)60-48)50-34-24-40(66-50)14-12-10-8-6-2;/h15-34H,5-14H2,1-4H3,(H-,57,58,59,60,61,62);/q-1;+2/p-1/b51-41-,51-43-,52-42-,52-44-,53-45+,53-47+,54-46+,54-48+;.

What are the key properties of zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate?

zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate has a molecular weight of 974.58 g/mol, XLogP of 14.52, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 4-[10,15-bis(5-hexylthiophen-2-yl)-20-(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate is sourced from PubChem (CID 139261961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).