cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide

C46H36CoN10+3 — CID 172907742

About cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide

cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide (PubChem CID 172907742) has the molecular formula C46H36CoN10+3 and a molecular weight of 787.80 g/mol. Its IUPAC name is cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide.

Molecular Properties

• Compound Name: cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide
• PubChem CID: 172907742
• Molecular Formula: C46H36CoN10+3
• Molecular Weight: 787.80 g/mol
• Exact Mass: 787.24
• IUPAC Name: cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[C-]#N.[C-]#N.[Co+3]
• InChI: InChI=1S/C44H36N8.2CN.Co/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;2*1-2;/h5-28H,1-4H3;;;/q+2;2*-1;+3
• InChIKey: MCKNYHSTINXJMN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 117.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.80
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide?

The IUPAC name of cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide (CID 172907742) is cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide.

What is the SMILES notation for cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide?

The canonical SMILES for cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([n-]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[C-]#N.[C-]#N.[Co+3].

What is the InChIKey of cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide?

The InChIKey is MCKNYHSTINXJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8.2CN.Co/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;2*1-2;/h5-28H,1-4H3;;;/q+2;2*-1;+3.

What are the key properties of cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide?

cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide has a molecular weight of 787.80 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide is sourced from PubChem (CID 172907742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).