[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole

C63H71IrN3OSi-2 — CID 156658769

IUPAC[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
SMILESCc1cc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C)c3c2cc1C.[2H]C([2H])(c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C40H37N2O.C23H34NSi.Ir/c1-23(2)31-21-29(28-13-9-8-10-14-28)22-32(24(3)4)38(31)42-35-16-12-11-15-34(35)41-40(42)30-18-17-25(5)37-33-19-26(6)27(7)20-36(33)43-39(30)37;1-22(2,3)15-18-14-20(24-16-21(18)25(7,8)9)17-11-10-12-19(13-17)23(4,5)6;/h8-17,19-24H,1-7H3;10,12-14,16H,15H2,1-9H3;/q2*-1;/i;15D2;
InChIKeyCDFTUICKMPLBNI-WCWCYEOFSA-N
MW1108.60 g/mol
LogP17.21
Rot. Bonds8

About [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole

[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole (PubChem CID 156658769) has the molecular formula C63H71IrN3OSi-2 and a molecular weight of 1108.60 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole.

Molecular Properties

Compound Name[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
PubChem CID156658769
Molecular FormulaC63H71IrN3OSi-2
Molecular Weight1108.60 g/mol
Exact Mass1108.51
IUPAC Name[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
SMILESCc1cc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C)c3c2cc1C.[2H]C([2H])(c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir]
InChIInChI=1S/C40H37N2O.C23H34NSi.Ir/c1-23(2)31-21-29(28-13-9-8-10-14-28)22-32(24(3)4)38(31)42-35-16-12-11-15-34(35)41-40(42)30-18-17-25(5)37-33-19-26(6)27(7)20-36(33)43-39(30)37;1-22(2,3)15-18-14-20(24-16-21(18)25(7,8)9)17-11-10-12-19(13-17)23(4,5)6;/h8-17,19-24H,1-7H3;10,12-14,16H,15H2,1-9H3;/q2*-1;/i;15D2;
InChIKeyCDFTUICKMPLBNI-WCWCYEOFSA-N
XLogP17.21
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.60
LogP ≤ 517.21
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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Frequently Asked Questions

What is the IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole (CID 156658769) is [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole.
What is the SMILES notation for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole is Cc1cc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]cc(C)c3c2cc1C.[2H]C([2H])(c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C)C(C)(C)C.[Ir].
What is the InChIKey of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
The InChIKey is CDFTUICKMPLBNI-WCWCYEOFSA-N. The full InChI is InChI=1S/C40H37N2O.C23H34NSi.Ir/c1-23(2)31-21-29(28-13-9-8-10-14-28)22-32(24(3)4)38(31)42-35-16-12-11-15-34(35)41-40(42)30-18-17-25(5)37-33-19-26(6)27(7)20-36(33)43-39(30)37;1-22(2,3)15-18-14-20(24-16-21(18)25(7,8)9)17-11-10-12-19(13-17)23(4,5)6;/h8-17,19-24H,1-7H3;10,12-14,16H,15H2,1-9H3;/q2*-1;/i;15D2;.
What are the key properties of [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole has a molecular weight of 1108.60 g/mol, XLogP of 17.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole is sourced from PubChem (CID 156658769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).