4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium

C55H62IrN2OSi-2 — CID 166576817

About 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium

4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166576817) has the molecular formula C55H62IrN2OSi-2 and a molecular weight of 992.45 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166576817
• Molecular Formula: C55H62IrN2OSi-2
• Molecular Weight: 992.45 g/mol
• Exact Mass: 992.46
• IUPAC Name: 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cc(-c5c(C)cccc5C)ccc4c3c2)c1)C1CCCC1.[2H]C1(c2c[c-]c(-c3cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn3)cc2)CCCCC1.[Ir]
• InChI: InChI=1S/C31H28NO.C24H34NSi.Ir/c1-20-6-5-7-21(2)31(20)25-10-12-26-27-18-24(11-13-29(27)33-30(26)19-25)28-17-23(14-15-32-28)16-22-8-3-4-9-22;1-18(2)15-22-16-23(25-17-24(22)26(3,4)5)21-13-11-20(12-14-21)19-9-7-6-8-10-19;/h5-7,10,12-15,17-19,22H,3-4,8-9,16H2,1-2H3;11-13,16-19H,6-10,15H2,1-5H3;/q2*-1;/i16D2;15D2,19D
• InChIKey: VPEJPOOKIPIKHB-GDFYREJUSA-N
• XLogP: 14.80
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.45
LogP ≤ 5	14.80
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-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium (CID 166576817) is 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cc(-c5c(C)cccc5C)ccc4c3c2)c1)C1CCCC1.[2H]C1(c2c[c-]c(-c3cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn3)cc2)CCCCC1.[Ir].

What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is VPEJPOOKIPIKHB-GDFYREJUSA-N. The full InChI is InChI=1S/C31H28NO.C24H34NSi.Ir/c1-20-6-5-7-21(2)31(20)25-10-12-26-27-18-24(11-13-29(27)33-30(26)19-25)28-17-23(14-15-32-28)16-22-8-3-4-9-22;1-18(2)15-22-16-23(25-17-24(22)26(3,4)5)21-13-11-20(12-14-21)19-9-7-6-8-10-19;/h5-7,10,12-15,17-19,22H,3-4,8-9,16H2,1-2H3;11-13,16-19H,6-10,15H2,1-5H3;/q2*-1;/i16D2;15D2,19D;.

What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 992.45 g/mol, XLogP of 14.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166576817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).