carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium

C40H39IrN4O2P2+2 — CID 58402213

About carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium

carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium (PubChem CID 58402213) has the molecular formula C40H39IrN4O2P2+2 and a molecular weight of 861.94 g/mol. Its IUPAC name is carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium.

Molecular Properties

• Compound Name: carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium
• PubChem CID: 58402213
• Molecular Formula: C40H39IrN4O2P2+2
• Molecular Weight: 861.94 g/mol
• Exact Mass: 862.22
• IUPAC Name: carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium
• SMILES: C[PH+](Oc1[c-]cccc1)Oc1ccccc1.Cc1n[n-]c(-c2ccccn2)n1.[CH3-].[Ir+3].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15P.C13H12O2P.C8H7N4.CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(14-12-8-4-2-5-9-12)15-13-10-6-3-7-11-13;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;/h1-15H;2-10H,1H3;2-5H,1H3;1H3;/q;3*-1;+3/p+2
• InChIKey: VHMISFHDVJTCCK-UHFFFAOYSA-P
• XLogP: 8.05
• TPSA: 71.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.94
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium?

The IUPAC name of carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium (CID 58402213) is carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium.

What is the SMILES notation for carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium?

The canonical SMILES for carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium is C[PH+](Oc1[c-]cccc1)Oc1ccccc1.Cc1n[n-]c(-c2ccccn2)n1.[CH3-].[Ir+3].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium?

The InChIKey is VHMISFHDVJTCCK-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H15P.C13H12O2P.C8H7N4.CH3.Ir/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(14-12-8-4-2-5-9-12)15-13-10-6-3-7-11-13;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;/h1-15H;2-10H,1H3;2-5H,1H3;1H3;/q;3*-1;+3/p+2.

What are the key properties of carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium?

carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium has a molecular weight of 861.94 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;methyl-phenoxy-(phenoxy)phosphanium;triphenylphosphanium is sourced from PubChem (CID 58402213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).