1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium

C46H45IrN3-2 — CID 166563934

IUPAC1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir]
InChIInChI=1S/C25H25N2.C21H20N.Ir/c1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;1-21(2,3)19-11-9-16(10-12-19)18-13-14-22-20(15-18)17-7-5-4-6-8-17;/h5-11,13-18H,1-4H3;4-7,9-15H,1-3H3;/q2*-1;/i17D,18D;;
InChIKeyQOVCNQXSYHUUBH-GXIIUUAHSA-N
MW834.12 g/mol
LogP12.25
Rot. Bonds6

About 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium (PubChem CID 166563934) has the molecular formula C46H45IrN3-2 and a molecular weight of 834.12 g/mol. Its IUPAC name is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium.

Molecular Properties

Compound Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
PubChem CID166563934
Molecular FormulaC46H45IrN3-2
Molecular Weight834.12 g/mol
Exact Mass834.34
IUPAC Name1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir]
InChIInChI=1S/C25H25N2.C21H20N.Ir/c1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;1-21(2,3)19-11-9-16(10-12-19)18-13-14-22-20(15-18)17-7-5-4-6-8-17;/h5-11,13-18H,1-4H3;4-7,9-15H,1-3H3;/q2*-1;/i17D,18D;;
InChIKeyQOVCNQXSYHUUBH-GXIIUUAHSA-N
XLogP12.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.12
LogP ≤ 512.25
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

1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1-deuteriocyclopentyl)phenyl]-2-phenylpyridine;iridium
CID 166563942
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;[4-[2-(3H-dibenzofuran-3-id-4-yl)-4-pyridinyl]phenyl]-trimethylsilane;iridium
CID 166563836
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-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2-methylpropyl)phenyl]pyridine;iridium
CID 166564107
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(12,12-dimethyl-9H-fluoreno[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166043997
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 140599983
4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941238
iridium;5-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426870
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-5-(4-fluorophenyl)pyridine;iridium
CID 166564111
1-tert-butyl-7-methyl-3-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-4H-isoquinolin-4-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 177286211
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 162445523
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-8-yl)benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 167331803

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium?
The IUPAC name of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium (CID 166563934) is 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium.
What is the SMILES notation for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium?
The canonical SMILES for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium is CC(C)(C)c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[Ir].
What is the InChIKey of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium?
The InChIKey is QOVCNQXSYHUUBH-GXIIUUAHSA-N. The full InChI is InChI=1S/C25H25N2.C21H20N.Ir/c1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;1-21(2,3)19-11-9-16(10-12-19)18-13-14-22-20(15-18)17-7-5-4-6-8-17;/h5-11,13-18H,1-4H3;4-7,9-15H,1-3H3;/q2*-1;/i17D,18D;;.
What are the key properties of 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium?
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium has a molecular weight of 834.12 g/mol, XLogP of 12.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;4-(4-tert-butylphenyl)-2-phenylpyridine;iridium is sourced from PubChem (CID 166563934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).