4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C42H48IrN2-2 — CID 162709963

About 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 162709963) has the molecular formula C42H48IrN2-2 and a molecular weight of 786.16 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 162709963
• Molecular Formula: C42H48IrN2-2
• Molecular Weight: 786.16 g/mol
• Exact Mass: 786.43
• IUPAC Name: 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc(C(C)(C)c3ccccc3)c2)cc1C([2H])([2H])C(C)C.[Ir]
• InChI: InChI=1S/C25H28N.C17H20N.Ir/c1-18(2)14-21-16-24(26-17-19(21)3)20-10-9-13-23(15-20)25(4,5)22-11-7-6-8-12-22;1-12(2)9-16-10-17(18-11-14(16)4)15-7-5-13(3)6-8-15;/h6-9,11-13,15-18H,14H2,1-5H3;5-7,10-12H,9H2,1-4H3;/q2*-1;/i3D3,14D2;3D3,4D3,9D2
• InChIKey: JPJAHLQOJLGVAD-KDYQIAOFSA-N
• XLogP: 10.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.16
LogP ≤ 5	10.74
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-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 162709963) is 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc(C(C)(C)c3ccccc3)c2)cc1C([2H])([2H])C(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is JPJAHLQOJLGVAD-KDYQIAOFSA-N. The full InChI is InChI=1S/C25H28N.C17H20N.Ir/c1-18(2)14-21-16-24(26-17-19(21)3)20-10-9-13-23(15-20)25(4,5)22-11-7-6-8-12-22;1-12(2)9-16-10-17(18-11-14(16)4)15-7-5-13(3)6-8-15;/h6-9,11-13,15-18H,14H2,1-5H3;5-7,10-12H,9H2,1-4H3;/q2*-1;/i3D3,14D2;3D3,4D3,9D2;.

What are the key properties of 4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

4-(1,1-dideuterio-2-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 786.16 g/mol, XLogP of 10.74, 11 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-methylpropyl)-2-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 162709963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).