3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)

C38H44CoN4O4 — CID 59921652

About 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)

3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+) (PubChem CID 59921652) has the molecular formula C38H44CoN4O4 and a molecular weight of 679.73 g/mol. Its IUPAC name is 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+).

Molecular Properties

• Compound Name: 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
• PubChem CID: 59921652
• Molecular Formula: C38H44CoN4O4
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.27
• IUPAC Name: 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
• SMILES: CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCCOC(C)=O)C(CCCOC(C)=O)=C4C)c(C)c3CC.[Co+2]
• InChI: InChI=1S/C38H44N4O4.Co/c1-9-27-21(3)31-17-32-23(5)29(13-11-15-45-25(7)43)37(41-32)20-38-30(14-12-16-46-26(8)44)24(6)34(42-38)19-36-28(10-2)22(4)33(40-36)18-35(27)39-31;/h17-20H,9-16H2,1-8H3;/q-2;+2/b31-17-,32-17-,33-18-,34-19-,35-18-,36-19-,37-20-,38-20-
• InChIKey: DAIQRGRPIMJJIG-ADRFTTKGSA-N
• XLogP: 7.86
• TPSA: 106.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.73
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)?

The IUPAC name of 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+) (CID 59921652) is 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+).

What is the SMILES notation for 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)?

The canonical SMILES for 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+) is CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5CCCOC(C)=O)C(CCCOC(C)=O)=C4C)c(C)c3CC.[Co+2].

What is the InChIKey of 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)?

The InChIKey is DAIQRGRPIMJJIG-ADRFTTKGSA-N. The full InChI is InChI=1S/C38H44N4O4.Co/c1-9-27-21(3)31-17-32-23(5)29(13-11-15-45-25(7)43)37(41-32)20-38-30(14-12-16-46-26(8)44)24(6)34(42-38)19-36-28(10-2)22(4)33(40-36)18-35(27)39-31;/h17-20H,9-16H2,1-8H3;/q-2;+2/b31-17-,32-17-,33-18-,34-19-,35-18-,36-19-,37-20-,38-20-;.

What are the key properties of 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)?

3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+) has a molecular weight of 679.73 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+) is sourced from PubChem (CID 59921652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).