4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium

C40H36IrN2-2 — CID 162709631

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium (PubChem CID 162709631) has the molecular formula C40H36IrN2-2 and a molecular weight of 740.98 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
• PubChem CID: 162709631
• Molecular Formula: C40H36IrN2-2
• Molecular Weight: 740.98 g/mol
• Exact Mass: 741.28
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
• SMILES: [2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])(c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1)C(C)(C)C.[Ir]
• InChI: InChI=1S/C22H22N.C18H14N.Ir/c1-22(2,3)16-17-13-14-23-21(15-17)20-11-9-19(10-12-20)18-7-5-4-6-8-18;1-3-7-15(8-4-1)13-16-11-12-19-18(14-16)17-9-5-2-6-10-17;/h4-11,13-15H,16H2,1-3H3;1-9,11-12,14H,13H2;/q2*-1;/i16D2;13D2
• InChIKey: MMBGORZIJWXCRE-VTQQGWRRSA-N
• XLogP: 9.94
• 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	740.98
LogP ≤ 5	9.94
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-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium (CID 162709631) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium is [2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])(c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1)C(C)(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

The InChIKey is MMBGORZIJWXCRE-VTQQGWRRSA-N. The full InChI is InChI=1S/C22H22N.C18H14N.Ir/c1-22(2,3)16-17-13-14-23-21(15-17)20-11-9-19(10-12-20)18-7-5-4-6-8-18;1-3-7-15(8-4-1)13-16-11-12-19-18(14-16)17-9-5-2-6-10-17;/h4-11,13-15H,16H2,1-3H3;1-9,11-12,14H,13H2;/q2*-1;/i16D2;13D2;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium has a molecular weight of 740.98 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium is sourced from PubChem (CID 162709631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).