(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole

C57H49IrN3SSi-2 — CID 156659225

IUPAC(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole
SMILESC[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1C1CCCCC1.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1nc2ccccc2n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C37H23N2S.C20H26NSi.Ir/c1-3-12-25(13-4-1)27-22-23-29-30-17-11-18-31(36(30)40-35(29)24-27)37-38-32-19-8-10-21-34(32)39(37)33-20-9-7-16-28(33)26-14-5-2-6-15-26;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h1-17,19-24H;5,8-9,12,14-16H,4,6-7,10-11H2,1-3H3;/q2*-1;
InChIKeySIQSCMYKERAQFT-UHFFFAOYSA-N
MW1028.41 g/mol
LogP15.33
Rot. Bonds7

About (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole

(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole (PubChem CID 156659225) has the molecular formula C57H49IrN3SSi-2 and a molecular weight of 1028.41 g/mol. Its IUPAC name is (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole.

Molecular Properties

Compound Name(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole
PubChem CID156659225
Molecular FormulaC57H49IrN3SSi-2
Molecular Weight1028.41 g/mol
Exact Mass1028.31
IUPAC Name(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole
SMILESC[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1C1CCCCC1.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1nc2ccccc2n1-c1ccccc1-c1ccccc1
InChIInChI=1S/C37H23N2S.C20H26NSi.Ir/c1-3-12-25(13-4-1)27-22-23-29-30-17-11-18-31(36(30)40-35(29)24-27)37-38-32-19-8-10-21-34(32)39(37)33-20-9-7-16-28(33)26-14-5-2-6-15-26;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h1-17,19-24H;5,8-9,12,14-16H,4,6-7,10-11H2,1-3H3;/q2*-1;
InChIKeySIQSCMYKERAQFT-UHFFFAOYSA-N
XLogP15.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.41
LogP ≤ 515.33
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-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332360
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzofuran-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole;iridium
CID 156658076
2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156658906
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166574110
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;[4-[cyclohexyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[cyclopentyl(dideuterio)methyl]-6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(7-dibenzofuran-3-yl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole;1-(2,6-diphenylphenyl)-2-(7-pyridin-4-yl-3H-dibenzothiophen-3-id-4-yl)benzimidazole;pentakis(iridium);2-(7-naphthalen-2-yl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole;bis(2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole)
CID 163471366
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,4-diphenylphenyl)benzimidazole;iridium
CID 156657034
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166578567
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658506
(4-cyclopentyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
CID 140739402
1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167331869

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole?
The IUPAC name of (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole (CID 156659225) is (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole.
What is the SMILES notation for (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole?
The canonical SMILES for (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole is C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1C1CCCCC1.[Ir].[c-]1ccc2c(sc3cc(-c4ccccc4)ccc32)c1-c1nc2ccccc2n1-c1ccccc1-c1ccccc1.
What is the InChIKey of (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole?
The InChIKey is SIQSCMYKERAQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N2S.C20H26NSi.Ir/c1-3-12-25(13-4-1)27-22-23-29-30-17-11-18-31(36(30)40-35(29)24-27)37-38-32-19-8-10-21-34(32)39(37)33-20-9-7-16-28(33)26-14-5-2-6-15-26;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h1-17,19-24H;5,8-9,12,14-16H,4,6-7,10-11H2,1-3H3;/q2*-1;.
What are the key properties of (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole?
(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole has a molecular weight of 1028.41 g/mol, XLogP of 15.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole is sourced from PubChem (CID 156659225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).