[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium

C51H53IrN3OSi-2 — CID 156658097

IUPAC[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium
SMILESCC(C)c1c[c-]c(-c2cc(CC3CCCC3)c([Si](C)(C)C)cn2)cc1.Cc1cc(C)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)c(C)c1.[Ir]
InChIInChI=1S/C28H21N2O.C23H32NSi.Ir/c1-17-15-18(2)26(19(3)16-17)30-24-13-6-5-12-23(24)29-28(30)22-11-8-10-21-20-9-4-7-14-25(20)31-27(21)22;1-17(2)19-10-12-20(13-11-19)22-15-21(14-18-8-6-7-9-18)23(16-24-22)25(3,4)5;/h4-10,12-16H,1-3H3;10-12,15-18H,6-9,14H2,1-5H3;/q2*-1;
InChIKeyVXCCYQFBYDLECL-UHFFFAOYSA-N
MW944.31 g/mol
LogP13.26
Rot. Bonds7

About [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium

[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium (PubChem CID 156658097) has the molecular formula C51H53IrN3OSi-2 and a molecular weight of 944.31 g/mol. Its IUPAC name is [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium.

Molecular Properties

Compound Name[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium
PubChem CID156658097
Molecular FormulaC51H53IrN3OSi-2
Molecular Weight944.31 g/mol
Exact Mass944.36
IUPAC Name[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium
SMILESCC(C)c1c[c-]c(-c2cc(CC3CCCC3)c([Si](C)(C)C)cn2)cc1.Cc1cc(C)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)c(C)c1.[Ir]
InChIInChI=1S/C28H21N2O.C23H32NSi.Ir/c1-17-15-18(2)26(19(3)16-17)30-24-13-6-5-12-23(24)29-28(30)22-11-8-10-21-20-9-4-7-14-25(20)31-27(21)22;1-17(2)19-10-12-20(13-11-19)22-15-21(14-18-8-6-7-9-18)23(16-24-22)25(3,4)5;/h4-10,12-16H,1-3H3;10-12,15-18H,6-9,14H2,1-5H3;/q2*-1;
InChIKeyVXCCYQFBYDLECL-UHFFFAOYSA-N
XLogP13.26
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.31
LogP ≤ 513.26
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-(2-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;tetrakis([4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane);2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;tetrakis(iridium)
CID 157068337
[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole;iridium
CID 156660352
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzofuran-4-ylbenzimidazole;iridium
CID 156657667
2-(3H-dibenzofuran-3-id-4-yl)-1-phenylbenzimidazole;iridium;trimethyl-[4-propan-2-yl-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156659981
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole;iridium
CID 156658076
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;tetrakis([4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane);2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzofuran-4-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylnaphthalen-1-yl)benzimidazole;tetrakis(iridium)
CID 163531110
1-benzyl-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156658376
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-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethyl-4-phenylphenyl)benzimidazole;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657132
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156659986
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 156660716
[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

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium?
The IUPAC name of [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium (CID 156658097) is [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium.
What is the SMILES notation for [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium?
The canonical SMILES for [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium is CC(C)c1c[c-]c(-c2cc(CC3CCCC3)c([Si](C)(C)C)cn2)cc1.Cc1cc(C)c(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)c(C)c1.[Ir].
What is the InChIKey of [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium?
The InChIKey is VXCCYQFBYDLECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O.C23H32NSi.Ir/c1-17-15-18(2)26(19(3)16-17)30-24-13-6-5-12-23(24)29-28(30)22-11-8-10-21-20-9-4-7-14-25(20)31-27(21)22;1-17(2)19-10-12-20(13-11-19)22-15-21(14-18-8-6-7-9-18)23(16-24-22)25(3,4)5;/h4-10,12-16H,1-3H3;10-12,15-18H,6-9,14H2,1-5H3;/q2*-1;.
What are the key properties of [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium?
[4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium has a molecular weight of 944.31 g/mol, XLogP of 13.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopentylmethyl)-6-(4-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)benzimidazole;iridium is sourced from PubChem (CID 156658097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).