1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C48H46F3IrN3OSi-2 — CID 167332134

IUPAC1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C34H30F3N2O.C14H16NSi.Ir/c1-32(2,3)24-13-10-14-25(33(4,5)6)29(24)39-27-16-8-7-15-26(27)38-31(39)23-12-9-11-22-21-18-17-20(34(35,36)37)19-28(21)40-30(22)23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-11,13-19H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyGQJKNMJVUJQOOG-UHFFFAOYSA-N
MW958.21 g/mol
LogP13.10
Rot. Bonds4

About 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 167332134) has the molecular formula C48H46F3IrN3OSi-2 and a molecular weight of 958.21 g/mol. Its IUPAC name is 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID167332134
Molecular FormulaC48H46F3IrN3OSi-2
Molecular Weight958.21 g/mol
Exact Mass958.30
IUPAC Name1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C34H30F3N2O.C14H16NSi.Ir/c1-32(2,3)24-13-10-14-25(33(4,5)6)29(24)39-27-16-8-7-15-26(27)38-31(39)23-12-9-11-22-21-18-17-20(34(35,36)37)19-28(21)40-30(22)23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-11,13-19H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyGQJKNMJVUJQOOG-UHFFFAOYSA-N
XLogP13.10
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.21
LogP ≤ 513.10
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'}

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Related Compounds

5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543
8-Butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123792516
8-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-2-(trifluoromethyl)-1,6-naphthyridine;iridium
CID 140826668
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 147196961
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147917757
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
CID 148182732
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 148204908
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 148531447

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 167332134) is 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)(C)c1cccc(C(C)(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is GQJKNMJVUJQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N2O.C14H16NSi.Ir/c1-32(2,3)24-13-10-14-25(33(4,5)6)29(24)39-27-16-8-7-15-26(27)38-31(39)23-12-9-11-22-21-18-17-20(34(35,36)37)19-28(21)40-30(22)23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h7-11,13-19H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 958.21 g/mol, XLogP of 13.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-ditert-butylphenyl)-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 167332134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).