methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate

C44H34N6O4S2+2 — CID 135988608

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 135988608) has the molecular formula C44H34N6O4S2+2 and a molecular weight of 774.93 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 135988608
• Molecular Formula: C44H34N6O4S2+2
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.21
• IUPAC Name: methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C44H33N6O4S2/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4/h5-24H,1-4H3,(H,45,46,47,48)/q+1/p+1/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+
• InChIKey: XJEGZFWCTHVJPB-JRUCMOTOSA-O
• XLogP: 8.67
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 135988608) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4scc[n+]4C)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5scc[n+]5C)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?

The InChIKey is XJEGZFWCTHVJPB-JRUCMOTOSA-O. The full InChI is InChI=1S/C44H33N6O4S2/c1-49-21-23-55-41(49)39-33-17-13-29(45-33)37(25-5-9-27(10-6-25)43(51)53-3)31-15-19-35(47-31)40(42-50(2)22-24-56-42)36-20-16-32(48-36)38(30-14-18-34(39)46-30)26-7-11-28(12-8-26)44(52)54-4/h5-24H,1-4H3,(H,45,46,47,48)/q+1/p+1/b37-29-,37-31-,38-30-,38-32-,39-33+,39-34+,40-35+,40-36+.

What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate?

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 774.93 g/mol, XLogP of 8.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(3-methyl-1,3-thiazol-3-ium-2-yl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 135988608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).