1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine

C48H33IrN3-2 — CID 153426888

IUPAC1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2cc(-c3ccccc3)ccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C37H25N2.C11H8N.Ir/c1-5-14-27(15-6-1)31-24-25-35-34(26-31)38-37(30-20-11-4-12-21-30)39(35)36-32(28-16-7-2-8-17-28)22-13-23-33(36)29-18-9-3-10-19-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-20,22-26H;1-6,8-9H;/q2*-1;
InChIKeyMZRDCWKRODRALU-UHFFFAOYSA-N
MW844.03 g/mol
LogP12.04
Rot. Bonds6

About 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine

1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine (PubChem CID 153426888) has the molecular formula C48H33IrN3-2 and a molecular weight of 844.03 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
PubChem CID153426888
Molecular FormulaC48H33IrN3-2
Molecular Weight844.03 g/mol
Exact Mass844.23
IUPAC Name1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2cc(-c3ccccc3)ccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C37H25N2.C11H8N.Ir/c1-5-14-27(15-6-1)31-24-25-35-34(26-31)38-37(30-20-11-4-12-21-30)39(35)36-32(28-16-7-2-8-17-28)22-13-23-33(36)29-18-9-3-10-19-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-20,22-26H;1-6,8-9H;/q2*-1;
InChIKeyMZRDCWKRODRALU-UHFFFAOYSA-N
XLogP12.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 512.04
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

iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426870
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
1,6-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164824958
iridium;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426884
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
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
3,5-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826378
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
iridium;2-(3H-phenanthren-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 164790859
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
CID 166563934
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine?
The IUPAC name of 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine (CID 153426888) is 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine?
The canonical SMILES for 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine is [Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2cc(-c3ccccc3)ccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine?
The InChIKey is MZRDCWKRODRALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N2.C11H8N.Ir/c1-5-14-27(15-6-1)31-24-25-35-34(26-31)38-37(30-20-11-4-12-21-30)39(35)36-32(28-16-7-2-8-17-28)22-13-23-33(36)29-18-9-3-10-19-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-20,22-26H;1-6,8-9H;/q2*-1;.
What are the key properties of 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine?
1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine has a molecular weight of 844.03 g/mol, XLogP of 12.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-5-phenyl-2-phenylbenzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 153426888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).