4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium

C59H62IrN2SSi-2 — CID 166578359

About 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium

4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166578359) has the molecular formula C59H62IrN2SSi-2 and a molecular weight of 1056.56 g/mol. Its IUPAC name is 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 166578359
• Molecular Formula: C59H62IrN2SSi-2
• Molecular Weight: 1056.56 g/mol
• Exact Mass: 1056.44
• IUPAC Name: 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C([2H])(c1ccnc(-c2[c-]cc3sc4cc(-c5ccc(-c6ccccc6)cc5)ccc4c3c2)c1)C1CCCCC1.[2H]C1(c2cc[c-]c(-c3cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn3)c2)CCCC1.[Ir]
• InChI: InChI=1S/C36H30NS.C23H32NSi.Ir/c1-3-7-25(8-4-1)21-26-19-20-37-34(22-26)31-16-18-35-33(23-31)32-17-15-30(24-36(32)38-35)29-13-11-28(12-14-29)27-9-5-2-6-10-27;1-17(2)13-21-15-22(24-16-23(21)25(3,4)5)20-12-8-11-19(14-20)18-9-6-7-10-18;/h2,5-6,9-15,17-20,22-25H,1,3-4,7-8,21H2;8,11,14-18H,6-7,9-10,13H2,1-5H3;/q2*-1;/i21D2;13D2,18D
• InChIKey: BGYLVCXZQHSKMW-LBVYEXMLSA-N
• XLogP: 16.32
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.56
LogP ≤ 5	16.32
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(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium (CID 166578359) is 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])(c1ccnc(-c2[c-]cc3sc4cc(-c5ccc(-c6ccccc6)cc5)ccc4c3c2)c1)C1CCCCC1.[2H]C1(c2cc[c-]c(-c3cc(C([2H])([2H])C(C)C)c([Si](C)(C)C)cn3)c2)CCCC1.[Ir].

What is the InChIKey of 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is BGYLVCXZQHSKMW-LBVYEXMLSA-N. The full InChI is InChI=1S/C36H30NS.C23H32NSi.Ir/c1-3-7-25(8-4-1)21-26-19-20-37-34(22-26)31-16-18-35-33(23-31)32-17-15-30(24-36(32)38-35)29-13-11-28(12-14-29)27-9-5-2-6-10-27;1-17(2)13-21-15-22(24-16-23(21)25(3,4)5)20-12-8-11-19(14-20)18-9-6-7-10-18;/h2,5-6,9-15,17-20,22-25H,1,3-4,7-8,21H2;8,11,14-18H,6-7,9-10,13H2,1-5H3;/q2*-1;/i21D2;13D2,18D;.

What are the key properties of 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium?

4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 1056.56 g/mol, XLogP of 16.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166578359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).