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

C30H23IrN3O-2 — CID 154587948

About iridium;8-(3,4,5,6-tetradeuterio-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-(3,4,5,6-tetradeuterio-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 154587948) has the molecular formula C30H23IrN3O-2 and a molecular weight of 646.83 g/mol. Its IUPAC name is iridium;8-(3,4,5,6-tetradeuterio-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-(3,4,5,6-tetradeuterio-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: 154587948
• Molecular Formula: C30H23IrN3O-2
• Molecular Weight: 646.83 g/mol
• Exact Mass: 647.23
• IUPAC Name: iridium;8-(3,4,5,6-tetradeuterio-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]c1nc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir]
• InChI: InChI=1S/C17H11N2O.C13H12N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-5,7-10H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D,3D,7D,10D;1D3,2D3
• InChIKey: XWSBXZWRHDRAIO-SUAGQOPJSA-N
• XLogP: 7.31
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	7.31
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;8-(3,4,5,6-tetradeuterio-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-(3,4,5,6-tetradeuterio-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 154587948) is iridium;8-(3,4,5,6-tetradeuterio-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-(3,4,5,6-tetradeuterio-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-(3,4,5,6-tetradeuterio-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]c1nc(-c2[c-]ccc3c2oc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir].

What is the InChIKey of iridium;8-(3,4,5,6-tetradeuterio-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 XWSBXZWRHDRAIO-SUAGQOPJSA-N. The full InChI is InChI=1S/C17H11N2O.C13H12N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h2-5,7-10H,1H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D,3D,7D,10D;1D3,2D3;.

What are the key properties of iridium;8-(3,4,5,6-tetradeuterio-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-(3,4,5,6-tetradeuterio-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 646.83 g/mol, XLogP of 7.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;8-(3,4,5,6-tetradeuterio-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 154587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).