methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate

C42H30N6O4S2 — CID 90893540

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate (PubChem CID 90893540) has the molecular formula C42H30N6O4S2 and a molecular weight of 746.87 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
• PubChem CID: 90893540
• Molecular Formula: C42H30N6O4S2
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.18
• IUPAC Name: methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccs3)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccs3)c3ccc2[nH]3)cc1
• InChI: InChI=1S/C42H30N6O4S2/c1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32/h3-22,45-48H,1-2H3
• InChIKey: AEOXONDJXXPGHW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 141.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate (CID 90893540) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccs3)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccs3)c3ccc2[nH]3)cc1.

What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?

The InChIKey is AEOXONDJXXPGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N6O4S2/c1-51-41(49)25-7-3-23(4-8-25)35-27-11-15-31(45-27)37(39-43-19-21-53-39)33-17-13-29(47-33)36(24-5-9-26(10-6-24)42(50)52-2)30-14-18-34(48-30)38(40-44-20-22-54-40)32-16-12-28(35)46-32/h3-22,45-48H,1-2H3.

What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate has a molecular weight of 746.87 g/mol, XLogP of 4.79, 6 rotatable bonds, 4 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(1,3-thiazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 90893540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).