4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide

C42H33IrN3O-2 — CID 172522673

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide (PubChem CID 172522673) has the molecular formula C42H33IrN3O-2 and a molecular weight of 789.98 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide.

Molecular Properties

• Compound Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide
• PubChem CID: 172522673
• Molecular Formula: C42H33IrN3O-2
• Molecular Weight: 789.98 g/mol
• Exact Mass: 790.24
• IUPAC Name: 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide
• SMILES: [2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir].[c-]1ccc2c(oc3c2ccc2cccnc23)c1-c1ccccn1
• InChI: InChI=1S/C22H22N.C20H11N2O.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-2-11-21-17(8-1)16-7-3-6-14-15-10-9-13-5-4-12-22-18(13)20(15)23-19(14)16;/h4-7,9-15H,16H2,1-3H3;1-6,8-12H;/q2*-1;/i16D2
• InChIKey: HHDDOFRYIXBRPE-LCJVVBFUSA-N
• XLogP: 10.80
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.98
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide?

The IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide (CID 172522673) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide.

What is the SMILES notation for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide?

The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide is [2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir].[c-]1ccc2c(oc3c2ccc2cccnc23)c1-c1ccccn1.

What is the InChIKey of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide?

The InChIKey is HHDDOFRYIXBRPE-LCJVVBFUSA-N. The full InChI is InChI=1S/C22H22N.C20H11N2O.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-2-11-21-17(8-1)16-7-3-6-14-15-10-9-13-5-4-12-22-18(13)20(15)23-19(14)16;/h4-7,9-15H,16H2,1-3H3;1-6,8-12H;/q2*-1;/i16D2;;.

What are the key properties of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide?

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide has a molecular weight of 789.98 g/mol, XLogP of 10.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;10-pyridin-2-yl-9H-[1]benzofuro[3,2-h]quinolin-9-ide is sourced from PubChem (CID 172522673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).