iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine

C39H31IrN3-2 — CID 153426870

IUPACiridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
SMILESCC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H23N2.C11H8N.Ir/c1-20(2)24-15-9-10-16-26(24)30-27-18-17-23(21-11-5-3-6-12-21)19-25(27)29-28(30)22-13-7-4-8-14-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15-20H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyLXNQEIAHXVCJNE-UHFFFAOYSA-N
MW733.92 g/mol
LogP9.83
Rot. Bonds5

About iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine

iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine (PubChem CID 153426870) has the molecular formula C39H31IrN3-2 and a molecular weight of 733.92 g/mol. Its IUPAC name is iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
PubChem CID153426870
Molecular FormulaC39H31IrN3-2
Molecular Weight733.92 g/mol
Exact Mass734.22
IUPAC Nameiridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
SMILESCC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H23N2.C11H8N.Ir/c1-20(2)24-15-9-10-16-26(24)30-27-18-17-23(21-11-5-3-6-12-21)19-25(27)29-28(30)22-13-7-4-8-14-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15-20H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyLXNQEIAHXVCJNE-UHFFFAOYSA-N
XLogP9.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 59.83
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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Related Compounds

tetrakis(iridium);bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-phenyl-1-(2-phenylphenyl)benzimidazole;5-phenyl-2-phenylpyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);2-phenylpyridine
CID 162040974
iridium;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426884
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
CID 153426888
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
3,5-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826378
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-6-phenyl-2-phenylbenzimidazole;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium
CID 166564078
1,6-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164824958
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388065
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983

Frequently Asked Questions

What is the IUPAC name of iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine?
The IUPAC name of iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine (CID 153426870) is iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine?
The canonical SMILES for iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine is CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2cc(-c3ccccc3)ccc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine?
The InChIKey is LXNQEIAHXVCJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2.C11H8N.Ir/c1-20(2)24-15-9-10-16-26(24)30-27-18-17-23(21-11-5-3-6-12-21)19-25(27)29-28(30)22-13-7-4-8-14-22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-13,15-20H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine?
iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine has a molecular weight of 733.92 g/mol, XLogP of 9.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine is sourced from PubChem (CID 153426870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).