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

C29H31IrN4O2P2+2 — CID 58402228

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

dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (PubChem CID 58402228) has the molecular formula C29H31IrN4O2P2+2 and a molecular weight of 721.76 g/mol. Its IUPAC name is dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

Molecular Properties

• Compound Name: dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• PubChem CID: 58402228
• Molecular Formula: C29H31IrN4O2P2+2
• Molecular Weight: 721.76 g/mol
• Exact Mass: 722.15
• IUPAC Name: dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• SMILES: C[PH+](C)c1ccccc1.C[PH+](Oc1[c-]cccc1)Oc1[c-]cccc1.Cc1n[n-]c(-c2ccccn2)n1.[Ir+3]
• InChI: InChI=1S/C13H11O2P.C8H7N4.C8H11P.Ir/c1-16(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;1-9(2)8-6-4-3-5-7-8;/h2-8,10H,1H3;2-5H,1H3;3-7H,1-2H3;/q-2;-1;;+3/p+2
• InChIKey: FXWJOFCQCQZNQO-UHFFFAOYSA-P
• XLogP: 6.01
• TPSA: 71.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.76
LogP ≤ 5	6.01
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 dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The IUPAC name of dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (CID 58402228) is dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

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

The canonical SMILES for dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is C[PH+](C)c1ccccc1.C[PH+](Oc1[c-]cccc1)Oc1[c-]cccc1.Cc1n[n-]c(-c2ccccn2)n1.[Ir+3].

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

The InChIKey is FXWJOFCQCQZNQO-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H11O2P.C8H7N4.C8H11P.Ir/c1-16(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;1-9(2)8-6-4-3-5-7-8;/h2-8,10H,1H3;2-5H,1H3;3-7H,1-2H3;/q-2;-1;;+3/p+2.

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

dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine has a molecular weight of 721.76 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is sourced from PubChem (CID 58402228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).