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

C40H30IrN4O-2 — CID 176779527

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

iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 176779527) has the molecular formula C40H30IrN4O-2 and a molecular weight of 787.00 g/mol. Its IUPAC name is iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 176779527
• Molecular Formula: C40H30IrN4O-2
• Molecular Weight: 787.00 g/mol
• Exact Mass: 787.28
• IUPAC Name: iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4cccc5cccnc45)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C27H18N3O.C13H12N.Ir/c1-16-15-29-24(14-23(16)19-8-3-6-18-7-5-13-28-25(18)19)22-10-4-9-20-21-12-11-17(2)30-27(21)31-26(20)22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-9,11-15H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3
• InChIKey: WQIMEQCOLHGGMY-RKTRJPORSA-N
• XLogP: 9.84
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 176779527) is iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4cccc5cccnc45)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

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

The InChIKey is WQIMEQCOLHGGMY-RKTRJPORSA-N. The full InChI is InChI=1S/C27H18N3O.C13H12N.Ir/c1-16-15-29-24(14-23(16)19-8-3-6-18-7-5-13-28-25(18)19)22-10-4-9-20-21-12-11-17(2)30-27(21)31-26(20)22;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-9,11-15H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i2*1D3,2D3;.

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

iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 787.00 g/mol, XLogP of 9.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;8-[4-quinolin-8-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 176779527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).