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

C67H56F3IrN3O2-2 — CID 169322448

IUPAC5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
SMILESCC(C)c1cc2c(oc3cc(-c4ccccc4)ccc32)c(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C44H32F3N2O2.C23H24N.Ir/c1-24(2)33-23-34-30-19-17-27(26-11-6-5-7-12-26)21-37(30)51-42(34)39(25(3)4)40(33)49-36-16-9-8-15-35(36)48-43(49)32-14-10-13-31-29-20-18-28(44(45,46)47)22-38(29)50-41(31)32;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h5-13,15-25H,1-4H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i;1D3,15D2;
InChIKeyHPKWRCSVYUOVAG-QKSXSOCASA-N
MW1189.45 g/mol
LogP19.33
Rot. Bonds9

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

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (PubChem CID 169322448) has the molecular formula C67H56F3IrN3O2-2 and a molecular weight of 1189.45 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.

Molecular Properties

Compound Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
PubChem CID169322448
Molecular FormulaC67H56F3IrN3O2-2
Molecular Weight1189.45 g/mol
Exact Mass1189.43
IUPAC Name5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
SMILESCC(C)c1cc2c(oc3cc(-c4ccccc4)ccc32)c(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C44H32F3N2O2.C23H24N.Ir/c1-24(2)33-23-34-30-19-17-27(26-11-6-5-7-12-26)21-37(30)51-42(34)39(25(3)4)40(33)49-36-16-9-8-15-35(36)48-43(49)32-14-10-13-31-29-20-18-28(44(45,46)47)22-38(29)50-41(31)32;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h5-13,15-25H,1-4H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i;1D3,15D2;
InChIKeyHPKWRCSVYUOVAG-QKSXSOCASA-N
XLogP19.33
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.45
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole with MolForge

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Related Compounds

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6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
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CID 18993243
3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-6-phenylmethoxyindole-1-carboxamide
CID 18993247
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
2,3-Bis[4-[8-(1-benzofuran-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]butanedinitrile
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2,3-Bis[4-[8-(1-benzofuran-2-yl)imidazo[4,5-c]quinolin-1-yl]-2-fluorophenyl]butanedinitrile
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5-[4-(6-Fluoro-2-phenylbenzimidazol-1-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
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5-[4-[2-Phenyl-6-(trifluoromethoxy)benzimidazol-1-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 90327172
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CID 90327196

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole (CID 169322448) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole.
What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is CC(C)c1cc2c(oc3cc(-c4ccccc4)ccc32)c(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[Ir].
What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
The InChIKey is HPKWRCSVYUOVAG-QKSXSOCASA-N. The full InChI is InChI=1S/C44H32F3N2O2.C23H24N.Ir/c1-24(2)33-23-34-30-19-17-27(26-11-6-5-7-12-26)21-37(30)51-42(34)39(25(3)4)40(33)49-36-16-9-8-15-35(36)48-43(49)32-14-10-13-31-29-20-18-28(44(45,46)47)22-38(29)50-41(31)32;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h5-13,15-25H,1-4H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i;1D3,15D2;.
What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole?
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole has a molecular weight of 1189.45 g/mol, XLogP of 19.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole is sourced from PubChem (CID 169322448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).