cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate

C38H44CoN4O6 — CID 6535195

About cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate

cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate (PubChem CID 6535195) has the molecular formula C38H44CoN4O6 and a molecular weight of 711.72 g/mol. Its IUPAC name is cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
• PubChem CID: 6535195
• Molecular Formula: C38H44CoN4O6
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.26
• IUPAC Name: cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
• SMILES: COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[n-]c(cc1[n-]2)c(CCC(=O)OC)c5C)C(C(C)OC)=C4C)C(C(C)OC)=C3C.[Co+2]
• InChI: InChI=1S/C38H44N4O6.Co/c1-19-25(11-13-35(43)47-9)31-18-32-26(12-14-36(44)48-10)20(2)28(40-32)16-33-38(24(6)46-8)22(4)30(42-33)17-34-37(23(5)45-7)21(3)29(41-34)15-27(19)39-31;/h15-18,23-24H,11-14H2,1-10H3;/q-2;+2/b27-15-,28-16-,29-15-,30-17-,31-18-,32-18-,33-16-,34-17-
• InChIKey: CLXKIPBVLVWKGW-XVSNTGNMSA-N
• XLogP: 6.33
• TPSA: 125.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

The IUPAC name of cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate (CID 6535195) is cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate.

What is the SMILES notation for cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

The canonical SMILES for cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate is COC(=O)CCc1c(C)c2cc3nc(cc4nc(cc5[n-]c(cc1[n-]2)c(CCC(=O)OC)c5C)C(C(C)OC)=C4C)C(C(C)OC)=C3C.[Co+2].

What is the InChIKey of cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

The InChIKey is CLXKIPBVLVWKGW-XVSNTGNMSA-N. The full InChI is InChI=1S/C38H44N4O6.Co/c1-19-25(11-13-35(43)47-9)31-18-32-26(12-14-36(44)48-10)20(2)28(40-32)16-33-38(24(6)46-8)22(4)30(42-33)17-34-37(23(5)45-7)21(3)29(41-34)15-27(19)39-31;/h15-18,23-24H,11-14H2,1-10H3;/q-2;+2/b27-15-,28-16-,29-15-,30-17-,31-18-,32-18-,33-16-,34-17-;.

What are the key properties of cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate?

cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate has a molecular weight of 711.72 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate is sourced from PubChem (CID 6535195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).