1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C59H54FIrN3OSi-2 — CID 171716923

IUPAC1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccc3c(c2)oc2c(-c4nc5ccc(F)cc5n4-c4c(-c5ccccc5)cccc4C(C)(C)C)[c-]cc(C)c23)cc(C([2H])([2H])[2H])c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C45H38FN2O.C14H16NSi.Ir/c1-26-16-19-36(43-41(26)35-20-17-31(24-40(35)49-43)32-22-27(2)29(4)28(3)23-32)44-47-38-21-18-33(46)25-39(38)48(44)42-34(30-12-9-8-10-13-30)14-11-15-37(42)45(5,6)7;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h8-18,20-25H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;/i2D3,3D3,4D3;;
InChIKeyCRXHFBZAMKKFIC-CTXWEHPHSA-N
MW1069.46 g/mol
LogP15.49
Rot. Bonds9

About 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 171716923) has the molecular formula C59H54FIrN3OSi-2 and a molecular weight of 1069.46 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID171716923
Molecular FormulaC59H54FIrN3OSi-2
Molecular Weight1069.46 g/mol
Exact Mass1069.42
IUPAC Name1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccc3c(c2)oc2c(-c4nc5ccc(F)cc5n4-c4c(-c5ccccc5)cccc4C(C)(C)C)[c-]cc(C)c23)cc(C([2H])([2H])[2H])c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C45H38FN2O.C14H16NSi.Ir/c1-26-16-19-36(43-41(26)35-20-17-31(24-40(35)49-43)32-22-27(2)29(4)28(3)23-32)44-47-38-21-18-33(46)25-39(38)48(44)42-34(30-12-9-8-10-13-30)14-11-15-37(42)45(5,6)7;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h8-18,20-25H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;/i2D3,3D3,4D3;;
InChIKeyCRXHFBZAMKKFIC-CTXWEHPHSA-N
XLogP15.49
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.46
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane with MolForge

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Related Compounds

6-[1-(2-tert-butyl-6-phenylphenyl)-6-fluorobenzimidazol-2-yl]-3-(4-fluorophenyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156671262
2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658191
5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 170941245
2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-(2,6-diphenylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 167332821
2-(1-fluoro-7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;5-fluoro-2-phenylpyridine;iridium
CID 169299489
1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(4-tert-butyl-2-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;tetrakis(iridium);tetrakis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 163811245
6-[1-(2,4-diphenylphenyl)benzimidazol-2-yl]-3-fluoro-9-phenyl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176644330
3-(2-tert-butyl-6-phenylphenyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[f]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156658147
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156670846
1-dibenzofuran-4-yl-2-[1-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657602
iridium;3-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-c]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657863
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537727

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 171716923) is 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cc(-c2ccc3c(c2)oc2c(-c4nc5ccc(F)cc5n4-c4c(-c5ccccc5)cccc4C(C)(C)C)[c-]cc(C)c23)cc(C([2H])([2H])[2H])c1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is CRXHFBZAMKKFIC-CTXWEHPHSA-N. The full InChI is InChI=1S/C45H38FN2O.C14H16NSi.Ir/c1-26-16-19-36(43-41(26)35-20-17-31(24-40(35)49-43)32-22-27(2)29(4)28(3)23-32)44-47-38-21-18-33(46)25-39(38)48(44)42-34(30-12-9-8-10-13-30)14-11-15-37(42)45(5,6)7;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h8-18,20-25H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;/i2D3,3D3,4D3;;.
What are the key properties of 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 1069.46 g/mol, XLogP of 15.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 171716923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).