copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate

C40H44CuN4O8 — CID 636312

About copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate

copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate (PubChem CID 636312) has the molecular formula C40H44CuN4O8 and a molecular weight of 772.36 g/mol. Its IUPAC name is copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• PubChem CID: 636312
• Molecular Formula: C40H44CuN4O8
• Molecular Weight: 772.36 g/mol
• Exact Mass: 771.25
• IUPAC Name: copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C.[Cu+2]
• InChI: InChI=1S/C40H44N4O8.Cu/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)27(11-15-39(47)51-7)35(43-31)20-36-28(12-16-40(48)52-8)24(4)32(44-36)19-34-26(10-14-38(46)50-6)22(2)30(42-34)17-29(21)41-33;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-
• InChIKey: OXYHTUYTTTVPHW-SBAYRDIXSA-N
• XLogP: 6.17
• TPSA: 159.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.36
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The IUPAC name of copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate (CID 636312) is copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

What is the SMILES notation for copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The canonical SMILES for copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C.[Cu+2].

What is the InChIKey of copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

The InChIKey is OXYHTUYTTTVPHW-SBAYRDIXSA-N. The full InChI is InChI=1S/C40H44N4O8.Cu/c1-21-25(9-13-37(45)49-5)33-18-31-23(3)27(11-15-39(47)51-7)35(43-31)20-36-28(12-16-40(48)52-8)24(4)32(44-36)19-34-26(10-14-38(46)50-6)22(2)30(42-34)17-29(21)41-33;/h17-20H,9-16H2,1-8H3;/q-2;+2/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-;.

What are the key properties of copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate?

copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 772.36 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 636312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).