2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

C60H49F6IrN3O-2 — CID 169299566

IUPAC2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(C(F)(F)F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C([2H])(c1c[c-]c(-c2ccccn2)cc1)C(C)(C)C(F)(F)F.[Ir]
InChIInChI=1S/C44H34F3N2O.C16H15F3N.Ir/c1-26(2)34-23-31(29-15-9-6-10-16-29)24-35(27(3)4)41(34)49-38-18-12-11-17-37(38)48-43(49)33-21-22-36(44(45,46)47)40-32-20-19-30(25-39(32)50-42(33)40)28-13-7-5-8-14-28;1-15(2,16(17,18)19)11-12-6-8-13(9-7-12)14-5-3-4-10-20-14;/h5-20,22-27H,1-4H3;3-8,10H,11H2,1-2H3;/q2*-1;/i;11D2;
InChIKeyNQKOUWBBBRFBNT-YXZWVCJGSA-N
MW1136.29 g/mol
LogP17.67
Rot. Bonds9

About 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole

2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (PubChem CID 169299566) has the molecular formula C60H49F6IrN3O-2 and a molecular weight of 1136.29 g/mol. Its IUPAC name is 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

Molecular Properties

Compound Name2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
PubChem CID169299566
Molecular FormulaC60H49F6IrN3O-2
Molecular Weight1136.29 g/mol
Exact Mass1136.35
IUPAC Name2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(C(F)(F)F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C([2H])(c1c[c-]c(-c2ccccn2)cc1)C(C)(C)C(F)(F)F.[Ir]
InChIInChI=1S/C44H34F3N2O.C16H15F3N.Ir/c1-26(2)34-23-31(29-15-9-6-10-16-29)24-35(27(3)4)41(34)49-38-18-12-11-17-37(38)48-43(49)33-21-22-36(44(45,46)47)40-32-20-19-30(25-39(32)50-42(33)40)28-13-7-5-8-14-28;1-15(2,16(17,18)19)11-12-6-8-13(9-7-12)14-5-3-4-10-20-14;/h5-20,22-27H,1-4H3;3-8,10H,11H2,1-2H3;/q2*-1;/i;11D2;
InChIKeyNQKOUWBBBRFBNT-YXZWVCJGSA-N
XLogP17.67
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.29
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole with MolForge

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Related Compounds

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[2-[4-[[4-Methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757995
2-(2-Fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 71228905
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141782
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(5-fluoropyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156437
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156462
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156479
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-pyridin-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156480
(1R)-7-(6-cyclopropylpyridin-3-yl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156498
(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156508
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156519
(1R)-1-[2-(difluoromethoxy)phenyl]-7-(2,5-dimethylpyridin-3-yl)-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156553

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The IUPAC name of 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (CID 169299566) is 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.
What is the SMILES notation for 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The canonical SMILES for 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc(C(F)(F)F)c3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.[2H]C([2H])(c1c[c-]c(-c2ccccn2)cc1)C(C)(C)C(F)(F)F.[Ir].
What is the InChIKey of 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The InChIKey is NQKOUWBBBRFBNT-YXZWVCJGSA-N. The full InChI is InChI=1S/C44H34F3N2O.C16H15F3N.Ir/c1-26(2)34-23-31(29-15-9-6-10-16-29)24-35(27(3)4)41(34)49-38-18-12-11-17-37(38)48-43(49)33-21-22-36(44(45,46)47)40-32-20-19-30(25-39(32)50-42(33)40)28-13-7-5-8-14-28;1-15(2,16(17,18)19)11-12-6-8-13(9-7-12)14-5-3-4-10-20-14;/h5-20,22-27H,1-4H3;3-8,10H,11H2,1-2H3;/q2*-1;/i;11D2;.
What are the key properties of 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole has a molecular weight of 1136.29 g/mol, XLogP of 17.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is sourced from PubChem (CID 169299566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).