[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)

C58H60IrN3SSi — CID 167331889

About [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)

[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+) (PubChem CID 167331889) has the molecular formula C58H60IrN3SSi and a molecular weight of 1051.51 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+).

Molecular Properties

• Compound Name: [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)
• PubChem CID: 167331889
• Molecular Formula: C58H60IrN3SSi
• Molecular Weight: 1051.51 g/mol
• Exact Mass: 1051.39
• IUPAC Name: [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2sc3ccccc3c2c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir+3]
• InChI: InChI=1S/C37H32N2S.C21H28NSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h5-17,19-24,37H,1-4H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q-2;-1;+3
• InChIKey: HWHXIROYFAKFGT-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 30.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.51
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)?

The IUPAC name of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+) (CID 167331889) is [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+).

What is the SMILES notation for [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)?

The canonical SMILES for [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+) is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1N1c2ccccc2[N-]C1c1[c-]cc2sc3ccccc3c2c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir+3].

What is the InChIKey of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)?

The InChIKey is HWHXIROYFAKFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2S.C21H28NSi.Ir/c1-23(2)29-21-27(25-12-6-5-7-13-25)22-30(24(3)4)36(29)39-33-16-10-9-15-32(33)38-37(39)26-18-19-35-31(20-26)28-14-8-11-17-34(28)40-35;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h5-17,19-24,37H,1-4H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q-2;-1;+3.

What are the key properties of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+)?

[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+) has a molecular weight of 1051.51 g/mol, XLogP of 16.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ide;iridium(3+) is sourced from PubChem (CID 167331889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).