4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C44H42IrN2SSi-2 — CID 166575849

About 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166575849) has the molecular formula C44H42IrN2SSi-2 and a molecular weight of 853.22 g/mol. Its IUPAC name is 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166575849
• Molecular Formula: C44H42IrN2SSi-2
• Molecular Weight: 853.22 g/mol
• Exact Mass: 853.26
• IUPAC Name: 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCCC1.[Ir]
• InChI: InChI=1S/C30H26NS.C14H16NSi.Ir/c1-3-8-21(9-4-1)18-22-16-17-31-28(19-22)27-13-7-12-26-25-15-14-24(20-29(25)32-30(26)27)23-10-5-2-6-11-23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2,5-7,10-12,14-17,19-21H,1,3-4,8-9,18H2;4-7,9-11H,1-3H3;/q2*-1;/i18D2
• InChIKey: WNGGAAMBCPUVHG-SBZCUTMTSA-N
• XLogP: 11.80
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.22
LogP ≤ 5	11.80
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-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166575849) is 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCCC1.[Ir].

What is the InChIKey of 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is WNGGAAMBCPUVHG-SBZCUTMTSA-N. The full InChI is InChI=1S/C30H26NS.C14H16NSi.Ir/c1-3-8-21(9-4-1)18-22-16-17-31-28(19-22)27-13-7-12-26-25-15-14-24(20-29(25)32-30(26)27)23-10-5-2-6-11-23;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h2,5-7,10-12,14-17,19-21H,1,3-4,8-9,18H2;4-7,9-11H,1-3H3;/q2*-1;/i18D2;;.

What are the key properties of 4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 853.22 g/mol, XLogP of 11.80, 6 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-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166575849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).