[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine

C48H50IrN2SSi-2 — CID 166578726

About [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine

[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine (PubChem CID 166578726) has the molecular formula C48H50IrN2SSi-2 and a molecular weight of 907.31 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine.

Molecular Properties

• Compound Name: [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine
• PubChem CID: 166578726
• Molecular Formula: C48H50IrN2SSi-2
• Molecular Weight: 907.31 g/mol
• Exact Mass: 907.31
• IUPAC Name: [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine
• SMILES: CC(C)Cc1ccnc(-c2[c-]c3sc4ccccc4c3c(-c3ccccc3)c2)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
• InChI: InChI=1S/C27H22NS.C21H28NSi.Ir/c1-18(2)14-19-12-13-28-24(15-19)21-16-23(20-8-4-3-5-9-20)27-22-10-6-7-11-25(22)29-26(27)17-21;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;/h3-13,15-16,18H,14H2,1-2H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1
• InChIKey: ISEOTKBAPVDYMV-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.31
LogP ≤ 5	13.00
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;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine?

The IUPAC name of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine (CID 166578726) is [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine.

What is the SMILES notation for [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine?

The canonical SMILES for [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine is CC(C)Cc1ccnc(-c2[c-]c3sc4ccccc4c3c(-c3ccccc3)c2)c1.C[Si](C)(C)c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].

What is the InChIKey of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine?

The InChIKey is ISEOTKBAPVDYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NS.C21H28NSi.Ir/c1-18(2)14-19-12-13-28-24(15-19)21-16-23(20-8-4-3-5-9-20)27-22-10-6-7-11-25(22)29-26(27)17-21;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;/h3-13,15-16,18H,14H2,1-2H3;5,8-9,12,15-17H,4,6-7,10-11,14H2,1-3H3;/q2*-1;.

What are the key properties of [4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine?

[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine has a molecular weight of 907.31 g/mol, XLogP of 13.00, 8 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;iridium;4-(2-methylpropyl)-2-(1-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine is sourced from PubChem (CID 166578726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).