2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane

C61H58IrN4O2Si-2 — CID 170532065

About 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane (PubChem CID 170532065) has the molecular formula C61H58IrN4O2Si-2 and a molecular weight of 1099.46 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
• PubChem CID: 170532065
• Molecular Formula: C61H58IrN4O2Si-2
• Molecular Weight: 1099.46 g/mol
• Exact Mass: 1099.40
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.Cc1cc2oc3c(-c4cc(CC(C)C)c([Si](C)(C)C)cn4)[c-]ccc3c2cn1.[Ir]
• InChI: InChI=1S/C37H31N2O.C24H27N2OSi.Ir/c1-23(2)30-21-26(25-13-6-5-7-14-25)22-31(24(3)4)35(30)39-33-19-10-9-18-32(33)38-37(39)29-17-12-16-28-27-15-8-11-20-34(27)40-36(28)29;1-15(2)10-17-12-21(26-14-23(17)28(4,5)6)19-9-7-8-18-20-13-25-16(3)11-22(20)27-24(18)19;/h5-16,18-24H,1-4H3;7-8,11-15H,10H2,1-6H3;/q2*-1
• InChIKey: WDDHWBVUOWVXHC-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.46
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane (CID 170532065) is 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane.

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccccc21.Cc1cc2oc3c(-c4cc(CC(C)C)c([Si](C)(C)C)cn4)[c-]ccc3c2cn1.[Ir].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

The InChIKey is WDDHWBVUOWVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N2O.C24H27N2OSi.Ir/c1-23(2)30-21-26(25-13-6-5-7-14-25)22-31(24(3)4)35(30)39-33-19-10-9-18-32(33)38-37(39)29-17-12-16-28-27-15-8-11-20-34(27)40-36(28)29;1-15(2)10-17-12-21(26-14-23(17)28(4,5)6)19-9-7-8-18-20-13-25-16(3)11-22(20)27-24(18)19;/h5-16,18-24H,1-4H3;7-8,11-15H,10H2,1-6H3;/q2*-1;.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane?

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane has a molecular weight of 1099.46 g/mol, XLogP of 16.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-methyl-7H-[1]benzofuro[3,2-c]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane is sourced from PubChem (CID 170532065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).