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

C63H63IrN3OSi-2 — CID 156657113

IUPAC2-(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
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3cc(C(C)(C)C)ccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C39H35N2O.C24H28NSi.Ir/c1-38(2,3)26-20-22-33(31(23-26)25-13-8-7-9-14-25)41-34-18-11-10-17-32(34)40-37(41)30-16-12-15-29-28-21-19-27(39(4,5)6)24-35(28)42-36(29)30;1-18(2)14-22-16-23(25-17-24(22)26(3,4)5)21-13-9-12-20(15-21)19-10-7-6-8-11-19;/h7-15,17-24H,1-6H3;6-12,15-18H,14H2,1-5H3;/q2*-1;
InChIKeyFJLBXRFTPOFSHW-UHFFFAOYSA-N
MW1098.52 g/mol
LogP16.61
Rot. Bonds8

About 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

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 (PubChem CID 156657113) has the molecular formula C63H63IrN3OSi-2 and a molecular weight of 1098.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID156657113
Molecular FormulaC63H63IrN3OSi-2
Molecular Weight1098.52 g/mol
Exact Mass1098.44
IUPAC Name2-(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
SMILESCC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3cc(C(C)(C)C)ccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C39H35N2O.C24H28NSi.Ir/c1-38(2,3)26-20-22-33(31(23-26)25-13-8-7-9-14-25)41-34-18-11-10-17-32(34)40-37(41)30-16-12-15-29-28-21-19-27(39(4,5)6)24-35(28)42-36(29)30;1-18(2)14-22-16-23(25-17-24(22)26(3,4)5)21-13-9-12-20(15-21)19-10-7-6-8-11-19;/h7-15,17-24H,1-6H3;6-12,15-18H,14H2,1-5H3;/q2*-1;
InChIKeyFJLBXRFTPOFSHW-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

1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 176593390
[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
1-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 156658590
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-(2,6-diphenylphenyl)benzimidazole;tetrakis([4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);tetrakis(iridium)
CID 158982869
[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-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;1-(2-tert-butyl-6-phenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156660089
1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-1-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-naphthalen-2-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;tetrakis(iridium);tetrakis(trimethyl-[6-(3-methylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]silane)
CID 158372535
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332360
1-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156657888
8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670947
8-[1-(2-tert-butyl-4-phenylphenyl)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 156670140

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3cc(C(C)(C)C)ccc34)nc3ccccc32)c(-c2ccccc2)c1.CC(C)Cc1cc(-c2[c-]ccc(-c3ccccc3)c2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is FJLBXRFTPOFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N2O.C24H28NSi.Ir/c1-38(2,3)26-20-22-33(31(23-26)25-13-8-7-9-14-25)41-34-18-11-10-17-32(34)40-37(41)30-16-12-15-29-28-21-19-27(39(4,5)6)24-35(28)42-36(29)30;1-18(2)14-22-16-23(25-17-24(22)26(3,4)5)21-13-9-12-20(15-21)19-10-7-6-8-11-19;/h7-15,17-24H,1-6H3;6-12,15-18H,14H2,1-5H3;/q2*-1;.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 156657113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).