4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine

C40H42IrN2-2 — CID 162708967

About 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine

4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine (PubChem CID 162708967) has the molecular formula C40H42IrN2-2 and a molecular weight of 743.01 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine
• PubChem CID: 162708967
• Molecular Formula: C40H42IrN2-2
• Molecular Weight: 743.01 g/mol
• Exact Mass: 743.30
• IUPAC Name: 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine
• SMILES: Cc1c[c-]c(-c2cc(C(C)(C)c3ccccc3)ccn2)cc1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
• InChI: InChI=1S/C21H20N.C19H22N.Ir/c1-16-9-11-17(12-10-16)20-15-19(13-14-22-20)21(2,3)18-7-5-4-6-8-18;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h4-11,13-15H,1-3H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1
• InChIKey: MKZNXIMZGNMBFU-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.01
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine?

The IUPAC name of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine (CID 162708967) is 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine.

What is the SMILES notation for 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine?

The canonical SMILES for 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine is Cc1c[c-]c(-c2cc(C(C)(C)c3ccccc3)ccn2)cc1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].

What is the InChIKey of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine?

The InChIKey is MKZNXIMZGNMBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C19H22N.Ir/c1-16-9-11-17(12-10-16)20-15-19(13-14-22-20)21(2,3)18-7-5-4-6-8-18;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h4-11,13-15H,1-3H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;.

What are the key properties of 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine?

4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine has a molecular weight of 743.01 g/mol, XLogP of 10.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine is sourced from PubChem (CID 162708967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).