4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine

C49H42IrN2O-2 — CID 162710449

About 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine

4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine (PubChem CID 162710449) has the molecular formula C49H42IrN2O-2 and a molecular weight of 869.12 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
• PubChem CID: 162710449
• Molecular Formula: C49H42IrN2O-2
• Molecular Weight: 869.12 g/mol
• Exact Mass: 869.31
• IUPAC Name: 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
• SMILES: CC(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4ccc(-c5ccccc5)cc4c3c2)c1)C1CCCC1.[Ir]
• InChI: InChI=1S/C29H24NO.C20H18N.Ir/c1-2-8-22(9-3-1)23-10-12-28-25(18-23)26-19-24(11-13-29(26)31-28)27-17-21(14-15-30-27)16-20-6-4-5-7-20;1-20(2,17-11-7-4-8-12-17)18-13-14-21-19(15-18)16-9-5-3-6-10-16;/h1-3,8-10,12-15,17-20H,4-7,16H2;3-9,11-15H,1-2H3;/q2*-1;/i16D2
• InChIKey: UXSMVXIVCNBLKM-LCJVVBFUSA-N
• XLogP: 12.72
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?

The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine (CID 162710449) is 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine.

What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?

The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine is CC(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4ccc(-c5ccccc5)cc4c3c2)c1)C1CCCC1.[Ir].

What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?

The InChIKey is UXSMVXIVCNBLKM-LCJVVBFUSA-N. The full InChI is InChI=1S/C29H24NO.C20H18N.Ir/c1-2-8-22(9-3-1)23-10-12-28-25(18-23)26-19-24(11-13-29(26)31-28)27-17-21(14-15-30-27)16-20-6-4-5-7-20;1-20(2,17-11-7-4-8-12-17)18-13-14-21-19(15-18)16-9-5-3-6-10-16;/h1-3,8-10,12-15,17-20H,4-7,16H2;3-9,11-15H,1-2H3;/q2*-1;/i16D2;;.

What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?

4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine has a molecular weight of 869.12 g/mol, XLogP of 12.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine is sourced from PubChem (CID 162710449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).