2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C43H42IrN2-2 — CID 162709906

About 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162709906) has the molecular formula C43H42IrN2-2 and a molecular weight of 786.08 g/mol. Its IUPAC name is 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 162709906
• Molecular Formula: C43H42IrN2-2
• Molecular Weight: 786.08 g/mol
• Exact Mass: 786.34
• IUPAC Name: 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C(C)(c1ccnc(-c2[c-]cc(-c3ccccc3)c(Cc3ccccc3)c2)c1)C(C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
• InChI: InChI=1S/C30H30N.C13H12N.Ir/c1-22(30(2,3)4)25-17-18-31-29(21-25)26-15-16-28(24-13-9-6-10-14-24)27(20-26)19-23-11-7-5-8-12-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-14,16-18,20-22H,19H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i22D;1D3,2D3
• InChIKey: FXKNBVLSQXUFAV-SQBVDKHESA-N
• XLogP: 11.12
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.08
LogP ≤ 5	11.12
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-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162709906) is 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C(C)(c1ccnc(-c2[c-]cc(-c3ccccc3)c(Cc3ccccc3)c2)c1)C(C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].

What is the InChIKey of 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is FXKNBVLSQXUFAV-SQBVDKHESA-N. The full InChI is InChI=1S/C30H30N.C13H12N.Ir/c1-22(30(2,3)4)25-17-18-31-29(21-25)26-15-16-28(24-13-9-6-10-14-24)27(20-26)19-23-11-7-5-8-12-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-14,16-18,20-22H,19H2,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i22D;1D3,2D3;.

What are the key properties of 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 786.08 g/mol, XLogP of 11.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-4-phenylbenzene-6-id-1-yl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162709906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).