[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole

C62H67IrN3OSi-2 — CID 156658990

IUPAC[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
SMILESCc1cc(C)c2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc(C)c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CCCCC3)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C40H37N2O.C22H30NSi.Ir/c1-23(2)31-21-29(28-13-9-8-10-14-28)22-32(24(3)4)38(31)42-34-16-12-11-15-33(34)41-40(42)30-18-17-26(6)37-36-27(7)19-25(5)20-35(36)43-39(30)37;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;/h8-17,19-24H,1-7H3;10-12,15-16,18H,5-9,14H2,1-4H3;/q2*-1;/i;1D3,14D2;
InChIKeyIHTFLQPZBYBVFC-GOPXZUBQSA-N
MW1095.57 g/mol
LogP16.75
Rot. Bonds10

About [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole

[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole (PubChem CID 156658990) has the molecular formula C62H67IrN3OSi-2 and a molecular weight of 1095.57 g/mol. Its IUPAC name is [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole.

Molecular Properties

Compound Name[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
PubChem CID156658990
Molecular FormulaC62H67IrN3OSi-2
Molecular Weight1095.57 g/mol
Exact Mass1095.50
IUPAC Name[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
SMILESCc1cc(C)c2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc(C)c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CCCCC3)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C40H37N2O.C22H30NSi.Ir/c1-23(2)31-21-29(28-13-9-8-10-14-28)22-32(24(3)4)38(31)42-34-16-12-11-15-33(34)41-40(42)30-18-17-26(6)37-36-27(7)19-25(5)20-35(36)43-39(30)37;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;/h8-17,19-24H,1-7H3;10-12,15-16,18H,5-9,14H2,1-4H3;/q2*-1;/i;1D3,14D2;
InChIKeyIHTFLQPZBYBVFC-GOPXZUBQSA-N
XLogP16.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.57
LogP ≤ 516.75
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 [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
The IUPAC name of [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole (CID 156658990) is [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole.
What is the SMILES notation for [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
The canonical SMILES for [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole is Cc1cc(C)c2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc(C)c12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CCCCC3)c([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
The InChIKey is IHTFLQPZBYBVFC-GOPXZUBQSA-N. The full InChI is InChI=1S/C40H37N2O.C22H30NSi.Ir/c1-23(2)31-21-29(28-13-9-8-10-14-28)22-32(24(3)4)38(31)42-34-16-12-11-15-33(34)41-40(42)30-18-17-26(6)37-36-27(7)19-25(5)20-35(36)43-39(30)37;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;/h8-17,19-24H,1-7H3;10-12,15-16,18H,5-9,14H2,1-4H3;/q2*-1;/i;1D3,14D2;.
What are the key properties of [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole?
[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole has a molecular weight of 1095.57 g/mol, XLogP of 16.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole is sourced from PubChem (CID 156658990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).