4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

C67H47IrN6 — CID 171438350

IUPAC4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C42H27N5.C25H20N.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h1-12,14,16-25,27-28H,26H2;3-11,13-17H,1-2H3;/q-2;-1;+3
InChIKeyVITYRLCNJOPWKN-UHFFFAOYSA-N
MW1128.37 g/mol
LogP15.91
Rot. Bonds9

About 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 171438350) has the molecular formula C67H47IrN6 and a molecular weight of 1128.37 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
PubChem CID171438350
Molecular FormulaC67H47IrN6
Molecular Weight1128.37 g/mol
Exact Mass1128.35
IUPAC Name4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
SMILESCc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C42H27N5.C25H20N.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h1-12,14,16-25,27-28H,26H2;3-11,13-17H,1-2H3;/q-2;-1;+3
InChIKeyVITYRLCNJOPWKN-UHFFFAOYSA-N
XLogP15.91
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.37
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
CID 171438497
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
CID 171438488
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
iridium(3+);9-phenyl-5-(2-phenyl-4-pyridinyl)-3-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole;9-pyridin-2-yl-1H-carbazol-1-ide
CID 171438511
3-benzyl-2-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)-4-propan-2-ylpyridine
CID 162708126
dimethyl(phosphanyl)phosphane;iridium;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;4-phenyl-2-phenylpyridine;2-phenylpyridine
CID 158033018
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;iridium(3+);4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159269416
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-[3-[2,6-dimethyl-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2,6-dimethyl-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium);2-[3-[3-[3-(6-phenylhexyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 157424929
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
iridium(3+);2-phenyl-5-[3-[3-[2-[2-[3-[2-[3-[3-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 162697648
iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (CID 171438350) is 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is Cc1cc(-c2ccccc2)cc(C)c1-c1ccnc(-c2[c-]cccc2)c1.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
The InChIKey is VITYRLCNJOPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5.C25H20N.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-15-23(20-9-5-3-6-10-20)16-19(2)25(18)22-13-14-26-24(17-22)21-11-7-4-8-12-21;/h1-12,14,16-25,27-28H,26H2;3-11,13-17H,1-2H3;/q-2;-1;+3.
What are the key properties of 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1128.37 g/mol, XLogP of 15.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 171438350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).