iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole

C35H29IrN11 — CID 160715587

About iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole

iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole (PubChem CID 160715587) has the molecular formula C35H29IrN11 and a molecular weight of 795.91 g/mol. Its IUPAC name is iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole.

Molecular Properties

• Compound Name: iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole
• PubChem CID: 160715587
• Molecular Formula: C35H29IrN11
• Molecular Weight: 795.91 g/mol
• Exact Mass: 796.22
• IUPAC Name: iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole
• SMILES: [Ir].[c-]1ccccc1-c1ccccn1.c1cc[n+]2c(c1)-c1cnccc1C2.c1cnn(C(n2cccn2)(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C13H12N8.C11H9N2.C11H8N.Ir/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-13-8-9-4-5-12-7-10(9)11(13)3-1;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12H;1-7H,8H2;1-6,8-9H;/q;+1;-1
• InChIKey: USOWIQRZJHDLTR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 100.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole?

The IUPAC name of iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole (CID 160715587) is iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole.

What is the SMILES notation for iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole?

The canonical SMILES for iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole is [Ir].[c-]1ccccc1-c1ccccn1.c1cc[n+]2c(c1)-c1cnccc1C2.c1cnn(C(n2cccn2)(n2cccn2)n2cccn2)c1.

What is the InChIKey of iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole?

The InChIKey is USOWIQRZJHDLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8.C11H9N2.C11H8N.Ir/c1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;1-2-6-13-8-9-4-5-12-7-10(9)11(13)3-1;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-12H;1-7H,8H2;1-6,8-9H;/q;+1;-1;.

What are the key properties of iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole?

iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole has a molecular weight of 795.91 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenylpyridine;5H-pyrido[3,4-a]indolizin-6-ium;1-[tri(pyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 160715587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).