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

C39H35IrN4O2P2+2 — CID 58402218

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

iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium (PubChem CID 58402218) has the molecular formula C39H35IrN4O2P2+2 and a molecular weight of 845.90 g/mol. Its IUPAC name is iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium.

Molecular Properties

• Compound Name: iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium
• PubChem CID: 58402218
• Molecular Formula: C39H35IrN4O2P2+2
• Molecular Weight: 845.90 g/mol
• Exact Mass: 846.19
• IUPAC Name: iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium
• SMILES: C[PH+](Oc1[c-]cccc1)Oc1[c-]cccc1.Cc1n[n-]c(-c2ccccn2)n1.[Ir+3].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15P.C13H11O2P.C8H7N4.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;2-8,10H,1H3;2-5H,1H3;/q;-2;-1;+3/p+2
• InChIKey: HFHJOMLMPILLEE-UHFFFAOYSA-P
• XLogP: 7.40
• TPSA: 71.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.90
LogP ≤ 5	7.40
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 iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium?

The IUPAC name of iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium (CID 58402218) is iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium.

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

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

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

The InChIKey is HFHJOMLMPILLEE-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H15P.C13H11O2P.C8H7N4.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;2-8,10H,1H3;2-5H,1H3;/q;-2;-1;+3/p+2.

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

iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium has a molecular weight of 845.90 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium is sourced from PubChem (CID 58402218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).