2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium

C40H42IrN2-2 — CID 162710050

About 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium

2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium (PubChem CID 162710050) has the molecular formula C40H42IrN2-2 and a molecular weight of 743.01 g/mol. Its IUPAC name is 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
• PubChem CID: 162710050
• Molecular Formula: C40H42IrN2-2
• Molecular Weight: 743.01 g/mol
• Exact Mass: 743.30
• IUPAC Name: 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
• SMILES: CC(C)c1ccnc(-c2[c-]ccc(Cc3ccccc3)c2)c1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
• InChI: InChI=1S/C21H20N.C19H22N.Ir/c1-16(2)19-11-12-22-21(15-19)20-10-6-9-18(14-20)13-17-7-4-3-5-8-17;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h3-9,11-12,14-16H,13H2,1-2H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1
• InChIKey: AGDNWZUOQTUMPR-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.01
LogP ≤ 5	10.24
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 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?

The IUPAC name of 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium (CID 162710050) is 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium.

What is the SMILES notation for 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?

The canonical SMILES for 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium is CC(C)c1ccnc(-c2[c-]ccc(Cc3ccccc3)c2)c1.Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].

What is the InChIKey of 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?

The InChIKey is AGDNWZUOQTUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C19H22N.Ir/c1-16(2)19-11-12-22-21(15-19)20-10-6-9-18(14-20)13-17-7-4-3-5-8-17;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h3-9,11-12,14-16H,13H2,1-2H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;.

What are the key properties of 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?

2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium has a molecular weight of 743.01 g/mol, XLogP of 10.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium is sourced from PubChem (CID 162710050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).