iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C53H39IrN3O-2 — CID 176779640

About iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 176779640) has the molecular formula C53H39IrN3O-2 and a molecular weight of 938.21 g/mol. Its IUPAC name is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 176779640
• Molecular Formula: C53H39IrN3O-2
• Molecular Weight: 938.21 g/mol
• Exact Mass: 938.35
• IUPAC Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc5cc(-c6ccccc6)ccc5c4C([2H])([2H])[2H])ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C34H23N2O.C19H16N.Ir/c1-21-11-14-30-29-9-6-10-31(33(29)37-34(30)36-21)32-20-26(17-18-35-32)28-16-13-25-19-24(12-15-27(25)22(28)2)23-7-4-3-5-8-23;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-9,11-20H,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i2*1D3,2D3
• InChIKey: QYFYPVHLAUDFIZ-RKTRJPORSA-N
• XLogP: 13.78
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	13.78
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 iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 176779640) is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc5cc(-c6ccccc6)ccc5c4C([2H])([2H])[2H])ccn3)[c-]ccc12.[Ir].

What is the InChIKey of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is QYFYPVHLAUDFIZ-RKTRJPORSA-N. The full InChI is InChI=1S/C34H23N2O.C19H16N.Ir/c1-21-11-14-30-29-9-6-10-31(33(29)37-34(30)36-21)32-20-26(17-18-35-32)28-16-13-25-19-24(12-15-27(25)22(28)2)23-7-4-3-5-8-23;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h3-9,11-20H,1-2H3;3-9,11-13H,1-2H3;/q2*-1;/i2*1D3,2D3;.

What are the key properties of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 938.21 g/mol, XLogP of 13.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;8-[4-[6-phenyl-1-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 176779640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).