iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine

C27H21IrN3-2 — CID 170539604

IUPACiridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine
SMILESCn1cc(-c2ccccc2)nc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H13N2.C11H8N.Ir/c1-18-12-15(13-8-4-2-5-9-13)17-16(18)14-10-6-3-7-11-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12H,1H3;1-6,8-9H;/q2*-1;
InChIKeyYOHYGFNCHKCGIB-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.10
Rot. Bonds3

About iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine

iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine (PubChem CID 170539604) has the molecular formula C27H21IrN3-2 and a molecular weight of 579.70 g/mol. Its IUPAC name is iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine
PubChem CID170539604
Molecular FormulaC27H21IrN3-2
Molecular Weight579.70 g/mol
Exact Mass580.14
IUPAC Nameiridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine
SMILESCn1cc(-c2ccccc2)nc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H13N2.C11H8N.Ir/c1-18-12-15(13-8-4-2-5-9-13)17-16(18)14-10-6-3-7-11-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12H,1H3;1-6,8-9H;/q2*-1;
InChIKeyYOHYGFNCHKCGIB-UHFFFAOYSA-N
XLogP6.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine?
The IUPAC name of iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine (CID 170539604) is iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine?
The canonical SMILES for iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine is Cn1cc(-c2ccccc2)nc1-c1[c-]cccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine?
The InChIKey is YOHYGFNCHKCGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.C11H8N.Ir/c1-18-12-15(13-8-4-2-5-9-13)17-16(18)14-10-6-3-7-11-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine?
iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine has a molecular weight of 579.70 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine is sourced from PubChem (CID 170539604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).