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

C31H28IrN2O-2 — CID 154587699

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

2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine (PubChem CID 154587699) has the molecular formula C31H28IrN2O-2 and a molecular weight of 647.86 g/mol. Its IUPAC name is 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine.

Molecular Properties

• Compound Name: 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine
• PubChem CID: 154587699
• Molecular Formula: C31H28IrN2O-2
• Molecular Weight: 647.86 g/mol
• Exact Mass: 648.25
• IUPAC Name: 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine
• SMILES: [2H]C([2H])([2H])C1=CN=C(c2[c-]cc(C([2H])([2H])[2H])cc2)CC1.[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc3ccccc3oc2)c1[2H].[Ir]
• InChI: InChI=1S/C18H14NO.C13H14N.Ir/c1-14-10-11-17(19-12-14)16-8-3-2-6-15-7-4-5-9-18(15)20-13-16;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-7,9-13H,1H3;3-4,6,9H,5,8H2,1-2H3;/q2*-1;/b6-2-,16-13+;;/i1D3,10D,11D;1D3,2D3
• InChIKey: SJEWAFCBTYTAAZ-NBZZCULDSA-N
• XLogP: 8.01
• TPSA: 38.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	8.01
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 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine?

The IUPAC name of 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine (CID 154587699) is 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine.

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

The canonical SMILES for 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine is [2H]C([2H])([2H])C1=CN=C(c2[c-]cc(C([2H])([2H])[2H])cc2)CC1.[2H]c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc3ccccc3oc2)c1[2H].[Ir].

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

The InChIKey is SJEWAFCBTYTAAZ-NBZZCULDSA-N. The full InChI is InChI=1S/C18H14NO.C13H14N.Ir/c1-14-10-11-17(19-12-14)16-8-3-2-6-15-7-4-5-9-18(15)20-13-16;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-7,9-13H,1H3;3-4,6,9H,5,8H2,1-2H3;/q2*-1;/b6-2-,16-13+;;/i1D3,10D,11D;1D3,2D3;.

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

2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine has a molecular weight of 647.86 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine is sourced from PubChem (CID 154587699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).