[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

C63H63IrN3OSi-2 — CID 156657753

IUPAC[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C41H31N2O.C22H32NSi.Ir/c1-41(2,3)29-25-33(27-15-6-4-7-16-27)38(34(26-29)28-17-8-5-9-18-28)43-36-23-12-11-22-35(36)42-40(43)32-21-14-20-31-30-19-10-13-24-37(30)44-39(31)32;1-16(2)13-18-14-20(23-15-21(18)24(6,7)8)17-9-11-19(12-10-17)22(3,4)5;/h4-20,22-26H,1-3H3;9,11-12,14-16H,13H2,1-8H3;/q2*-1;
InChIKeyKREWNKAVWKIICF-UHFFFAOYSA-N
MW1098.52 g/mol
LogP16.61
Rot. Bonds8

About [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (PubChem CID 156657753) has the molecular formula C63H63IrN3OSi-2 and a molecular weight of 1098.52 g/mol. Its IUPAC name is [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

Compound Name[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
PubChem CID156657753
Molecular FormulaC63H63IrN3OSi-2
Molecular Weight1098.52 g/mol
Exact Mass1098.44
IUPAC Name[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C41H31N2O.C22H32NSi.Ir/c1-41(2,3)29-25-33(27-15-6-4-7-16-27)38(34(26-29)28-17-8-5-9-18-28)43-36-23-12-11-22-35(36)42-40(43)32-21-14-20-31-30-19-10-13-24-37(30)44-39(31)32;1-16(2)13-18-14-20(23-15-21(18)24(6,7)8)17-9-11-19(12-10-17)22(3,4)5;/h4-20,22-26H,1-3H3;9,11-12,14-16H,13H2,1-8H3;/q2*-1;
InChIKeyKREWNKAVWKIICF-UHFFFAOYSA-N
XLogP16.61
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.52
LogP ≤ 516.61
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

[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazole;iridium
CID 156657359
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156660089
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156657460
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-ethylbenzimidazole;iridium
CID 156659609
6-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670535
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156659955
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 176643940
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 156659737
2-(7-tert-butyl-3H-dibenzofuran-3-id-4-yl)-1-(4-tert-butyl-2-phenylphenyl)benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156657113
1-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 167331851
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659415

Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (CID 156657753) is [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.
What is the SMILES notation for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The canonical SMILES for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is CC(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The InChIKey is KREWNKAVWKIICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N2O.C22H32NSi.Ir/c1-41(2,3)29-25-33(27-15-6-4-7-16-27)38(34(26-29)28-17-8-5-9-18-28)43-36-23-12-11-22-35(36)42-40(43)32-21-14-20-31-30-19-10-13-24-37(30)44-39(31)32;1-16(2)13-18-14-20(23-15-21(18)24(6,7)8)17-9-11-19(12-10-17)22(3,4)5;/h4-20,22-26H,1-3H3;9,11-12,14-16H,13H2,1-8H3;/q2*-1;.
What are the key properties of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium has a molecular weight of 1098.52 g/mol, XLogP of 16.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 156657753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).