8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C44H42IrN4OSi-2 — CID 156668949

About 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 156668949) has the molecular formula C44H42IrN4OSi-2 and a molecular weight of 866.17 g/mol. Its IUPAC name is 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 156668949
• Molecular Formula: C44H42IrN4OSi-2
• Molecular Weight: 866.17 g/mol
• Exact Mass: 866.30
• IUPAC Name: 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C29H24N3O.C15H18NSi.Ir/c1-18-12-17-22-21-8-7-9-23(26(21)33-28(22)30-18)27-31-24-10-5-6-11-25(24)32(27)20-15-13-19(14-16-20)29(2,3)4;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h5-8,10-17H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3
• InChIKey: VSTJQMOEDOANIQ-ICMJTWPQSA-N
• XLogP: 10.79
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.17
LogP ≤ 5	10.79
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 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 156668949) is 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is VSTJQMOEDOANIQ-ICMJTWPQSA-N. The full InChI is InChI=1S/C29H24N3O.C15H18NSi.Ir/c1-18-12-17-22-21-8-7-9-23(26(21)33-28(22)30-18)27-31-24-10-5-6-11-25(24)32(27)20-15-13-19(14-16-20)29(2,3)4;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h5-8,10-17H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 866.17 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-(4-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 156668949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).