1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine

C47H45IrN3O-2 — CID 176784473

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
SMILESCC(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C34H33N2O.C13H12N.Ir/c1-20(2)23-17-18-26-27-13-10-14-28(33(27)37-31(26)19-23)34-35-29-15-7-8-16-30(29)36(34)32-24(21(3)4)11-9-12-25(32)22(5)6;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h7-13,15-22H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyKDSPTAARESUTDX-RUHQGNAASA-N
MW866.15 g/mol
LogP12.93
Rot. Bonds8

About 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine

1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 176784473) has the molecular formula C47H45IrN3O-2 and a molecular weight of 866.15 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
PubChem CID176784473
Molecular FormulaC47H45IrN3O-2
Molecular Weight866.15 g/mol
Exact Mass866.36
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
SMILESCC(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C34H33N2O.C13H12N.Ir/c1-20(2)23-17-18-26-27-13-10-14-28(33(27)37-31(26)19-23)34-35-29-15-7-8-16-30(29)36(34)32-24(21(3)4)11-9-12-25(32)22(5)6;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h7-13,15-22H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyKDSPTAARESUTDX-RUHQGNAASA-N
XLogP12.93
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.15
LogP ≤ 512.93
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

1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 156660716
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
4-(1,1-dideuterio-2-methylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941221
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]benzimidazole;iridium
CID 177076015
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 176583710
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076014
CID 176814972
CID 176814972
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[4-(5-methylfuran-2-yl)-6-phenyl-3-pyridinyl]germane
CID 156660485
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156657888
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(3,3-dimethylpentan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156660679

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine (CID 176784473) is 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is CC(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is KDSPTAARESUTDX-RUHQGNAASA-N. The full InChI is InChI=1S/C34H33N2O.C13H12N.Ir/c1-20(2)23-17-18-26-27-13-10-14-28(33(27)37-31(26)19-23)34-35-29-15-7-8-16-30(29)36(34)32-24(21(3)4)11-9-12-25(32)22(5)6;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h7-13,15-22H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine?
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 866.15 g/mol, XLogP of 12.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 176784473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).