1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane

C46H42IrN4O2Si-2 — CID 156659651

About 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane (PubChem CID 156659651) has the molecular formula C46H42IrN4O2Si-2 and a molecular weight of 903.17 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane
• PubChem CID: 156659651
• Molecular Formula: C46H42IrN4O2Si-2
• Molecular Weight: 903.17 g/mol
• Exact Mass: 903.27
• IUPAC Name: 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane
• SMILES: CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.Cc1nc2cc[c-]c(-c3cc(C)c([Si](C)(C)C)cn3)c2o1.[Ir]
• InChI: InChI=1S/C29H23N2O.C17H19N2OSi.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-11-9-15(18-10-16(11)21(3,4)5)13-7-6-8-14-17(13)20-12(2)19-14;/h4-10,12-18H,1-3H3;6,8-10H,1-5H3;/q2*-1
• InChIKey: ZVNQVFLJWIGWMF-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.17
LogP ≤ 5	11.54
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 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane?

The IUPAC name of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane (CID 156659651) is 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane.

What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane?

The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane is CC(C)(C)c1ccc(-n2c(-c3[c-]ccc4c3oc3ccccc34)nc3ccccc32)cc1.Cc1nc2cc[c-]c(-c3cc(C)c([Si](C)(C)C)cn3)c2o1.[Ir].

What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane?

The InChIKey is ZVNQVFLJWIGWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N2O.C17H19N2OSi.Ir/c1-29(2,3)19-15-17-20(18-16-19)31-25-13-6-5-12-24(25)30-28(31)23-11-8-10-22-21-9-4-7-14-26(21)32-27(22)23;1-11-9-15(18-10-16(11)21(3,4)5)13-7-6-8-14-17(13)20-12(2)19-14;/h4-10,12-18H,1-3H3;6,8-10H,1-5H3;/q2*-1;.

What are the key properties of 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane?

1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane has a molecular weight of 903.17 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-[4-methyl-6-(2-methyl-6H-1,3-benzoxazol-6-id-7-yl)-3-pyridinyl]silane is sourced from PubChem (CID 156659651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).