1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane

C48H50IrN4OSi-2 — CID 170531912

About 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane

1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane (PubChem CID 170531912) has the molecular formula C48H50IrN4OSi-2 and a molecular weight of 919.26 g/mol. Its IUPAC name is 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane
• PubChem CID: 170531912
• Molecular Formula: C48H50IrN4OSi-2
• Molecular Weight: 919.26 g/mol
• Exact Mass: 919.34
• IUPAC Name: 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane
• SMILES: CCC(C)c1cc(C)cc(C(C)CC)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cc1ccc2c(n1)oc1c(-c3ccc([Si](C)(C)C)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C28H31N2.C20H19N2OSi.Ir/c1-6-20(4)23-17-19(3)18-24(21(5)7-2)27(23)30-26-16-12-11-15-25(26)29-28(30)22-13-9-8-10-14-22;1-13-8-10-16-15-6-5-7-17(19(15)23-20(16)22-13)18-11-9-14(12-21-18)24(2,3)4;/h8-13,15-18,20-21H,6-7H2,1-5H3;5-6,8-12H,1-4H3;/q2*-1
• InChIKey: YVXSZGVCAWWRKI-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.26
LogP ≤ 5	12.52
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane?

The IUPAC name of 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane (CID 170531912) is 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane.

What is the SMILES notation for 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane?

The canonical SMILES for 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane is CCC(C)c1cc(C)cc(C(C)CC)c1-n1c(-c2[c-]cccc2)nc2ccccc21.Cc1ccc2c(n1)oc1c(-c3ccc([Si](C)(C)C)cn3)[c-]ccc12.[Ir].

What is the InChIKey of 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane?

The InChIKey is YVXSZGVCAWWRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2.C20H19N2OSi.Ir/c1-6-20(4)23-17-19(3)18-24(21(5)7-2)27(23)30-26-16-12-11-15-25(26)29-28(30)22-13-9-8-10-14-22;1-13-8-10-16-15-6-5-7-17(19(15)23-20(16)22-13)18-11-9-14(12-21-18)24(2,3)4;/h8-13,15-18,20-21H,6-7H2,1-5H3;5-6,8-12H,1-4H3;/q2*-1;.

What are the key properties of 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane?

1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane has a molecular weight of 919.26 g/mol, XLogP of 12.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane is sourced from PubChem (CID 170531912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).