4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C55H54IrN2OSi-2 — CID 166575749

About 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166575749) has the molecular formula C55H54IrN2OSi-2 and a molecular weight of 980.36 g/mol. Its IUPAC name is 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166575749
• Molecular Formula: C55H54IrN2OSi-2
• Molecular Weight: 980.36 g/mol
• Exact Mass: 980.37
• IUPAC Name: 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C1(c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)CCCCC1.[Ir].[c-]1cc2c(cc1-c1cc(C3CCCCC3)ccn1)oc1c(-c3ccc(-c4ccccc4)cc3)cccc12
• InChI: InChI=1S/C35H28NO.C20H26NSi.Ir/c1-3-8-24(9-4-1)26-14-16-27(17-15-26)30-12-7-13-32-31-19-18-29(23-34(31)37-35(30)32)33-22-28(20-21-36-33)25-10-5-2-6-11-25;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h1,3-4,7-9,12-17,19-23,25H,2,5-6,10-11H2;5,8-9,12,14-16H,4,6-7,10-11H2,1-3H3;/q2*-1;/i;16D
• InChIKey: NCFFPQNTASLJCW-IAWZRPOVSA-N
• XLogP: 14.97
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.36
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 166575749) is 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C1(c2cc(-c3[c-]cccc3)ncc2[Si](C)(C)C)CCCCC1.[Ir].[c-]1cc2c(cc1-c1cc(C3CCCCC3)ccn1)oc1c(-c3ccc(-c4ccccc4)cc3)cccc12.

What is the InChIKey of 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is NCFFPQNTASLJCW-IAWZRPOVSA-N. The full InChI is InChI=1S/C35H28NO.C20H26NSi.Ir/c1-3-8-24(9-4-1)26-14-16-27(17-15-26)30-12-7-13-32-31-19-18-29(23-34(31)37-35(30)32)33-22-28(20-21-36-33)25-10-5-2-6-11-25;1-22(2,3)20-15-21-19(17-12-8-5-9-13-17)14-18(20)16-10-6-4-7-11-16;/h1,3-4,7-9,12-17,19-23,25H,2,5-6,10-11H2;5,8-9,12,14-16H,4,6-7,10-11H2,1-3H3;/q2*-1;/i;16D;.

What are the key properties of 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 980.36 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-2-[6-(4-phenylphenyl)-2H-dibenzofuran-2-id-3-yl]pyridine;[4-(1-deuteriocyclohexyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166575749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).