4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium

C48H39IrN3O-2 — CID 177076077

IUPAC4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C27H22NO.C21H17N2.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-14-8-13-22-21-12-7-11-20(26(21)29-27(22)23)19-9-5-4-6-10-19;1-15-9-8-10-16(2)20(15)23-19-14-7-6-13-18(19)22-21(23)17-11-4-3-5-12-17;/h4-13,15-17H,1-3H3;3-11,13-14H,1-2H3;/q2*-1;/i3D3,17D;;
InChIKeyIEGCXLDDIYRZFF-OGIROLJFSA-N
MW870.10 g/mol
LogP12.65
Rot. Bonds6

About 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium

4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium (PubChem CID 177076077) has the molecular formula C48H39IrN3O-2 and a molecular weight of 870.10 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
PubChem CID177076077
Molecular FormulaC48H39IrN3O-2
Molecular Weight870.10 g/mol
Exact Mass870.30
IUPAC Name4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
SMILESCc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C27H22NO.C21H17N2.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-14-8-13-22-21-12-7-11-20(26(21)29-27(22)23)19-9-5-4-6-10-19;1-15-9-8-10-16(2)20(15)23-19-14-7-6-13-18(19)22-21(23)17-11-4-3-5-12-17;/h4-13,15-17H,1-3H3;3-11,13-14H,1-2H3;/q2*-1;/i3D3,17D;;
InChIKeyIEGCXLDDIYRZFF-OGIROLJFSA-N
XLogP12.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.10
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 176814972
CID 176814972
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076014
CID 176814998
CID 176814998
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
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
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-[2,6-di(propan-2-yl)phenyl]-2-(4-methyl-3-phenylbenzene-6-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium
CID 176751437
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
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156667498
CID 176814932
CID 176814932
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;2-(3H-dibenzofuran-3-id-4-yl)-1-(3,4,5-trideuterio-2,6-diphenylphenyl)benzimidazole;iridium
CID 156659447
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium (CID 177076077) is 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium is Cc1cccc(C)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)cc1C([2H])(C)C.[Ir].
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
The InChIKey is IEGCXLDDIYRZFF-OGIROLJFSA-N. The full InChI is InChI=1S/C27H22NO.C21H17N2.Ir/c1-17(2)24-15-25(28-16-18(24)3)23-14-8-13-22-21-12-7-11-20(26(21)29-27(22)23)19-9-5-4-6-10-19;1-15-9-8-10-16(2)20(15)23-19-14-7-6-13-18(19)22-21(23)17-11-4-3-5-12-17;/h4-13,15-17H,1-3H3;3-11,13-14H,1-2H3;/q2*-1;/i3D3,17D;;.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium?
4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium has a molecular weight of 870.10 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium is sourced from PubChem (CID 177076077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).