8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C60H46IrN4O-2 — CID 170521066

About 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 170521066) has the molecular formula C60H46IrN4O-2 and a molecular weight of 1040.33 g/mol. Its IUPAC name is 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 170521066
• Molecular Formula: C60H46IrN4O-2
• Molecular Weight: 1040.33 g/mol
• Exact Mass: 1040.39
• IUPAC Name: 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;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(-c3nc4ccccc4n3-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3C(C)(C)C)[c-]ccc12.[Ir]
• InChI: InChI=1S/C47H34N3O.C13H12N.Ir/c1-28-20-23-37-36-16-11-17-38(44(36)51-46(37)48-28)45-49-41-18-9-10-19-43(41)50(45)42-25-22-30(27-40(42)47(2,3)4)29-21-24-35-33-14-6-5-12-31(33)32-13-7-8-15-34(32)39(35)26-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-16,18-27H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3;1D3,2D3
• InChIKey: MSDSPNUPSSDCNS-YQHFYRBDSA-N
• XLogP: 15.68
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1040.33
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 170521066) is 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

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

The canonical SMILES for 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;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(-c3nc4ccccc4n3-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3C(C)(C)C)[c-]ccc12.[Ir].

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

The InChIKey is MSDSPNUPSSDCNS-YQHFYRBDSA-N. The full InChI is InChI=1S/C47H34N3O.C13H12N.Ir/c1-28-20-23-37-36-16-11-17-38(44(36)51-46(37)48-28)45-49-41-18-9-10-19-43(41)50(45)42-25-22-30(27-40(42)47(2,3)4)29-21-24-35-33-14-6-5-12-31(33)32-13-7-8-15-34(32)39(35)26-29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-16,18-27H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3;1D3,2D3;.

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

8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1040.33 g/mol, XLogP of 15.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 170521066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).