4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C44H42GeIrN2S-2 — CID 169038565

About 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 169038565) has the molecular formula C44H42GeIrN2S-2 and a molecular weight of 895.73 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 169038565
• Molecular Formula: C44H42GeIrN2S-2
• Molecular Weight: 895.73 g/mol
• Exact Mass: 897.19
• IUPAC Name: 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc2sc3ccc(-c4ccccc4)cc3c2cc1-c1cc(CC2CCCCC2)ccn1
• InChI: InChI=1S/C30H26NS.C14H16GeN.Ir/c1-3-7-21(8-4-1)17-22-15-16-31-28(18-22)25-12-14-30-27(20-25)26-19-24(11-13-29(26)32-30)23-9-5-2-6-10-23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h2,5-6,9-11,13-16,18-21H,1,3-4,7-8,17H2;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: ZPEUPNKHWFUJCO-UHFFFAOYSA-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	895.73
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 169038565) is 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1cc2sc3ccc(-c4ccccc4)cc3c2cc1-c1cc(CC2CCCCC2)ccn1.

What is the InChIKey of 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is ZPEUPNKHWFUJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NS.C14H16GeN.Ir/c1-3-7-21(8-4-1)17-22-15-16-31-28(18-22)25-12-14-30-27(20-25)26-19-24(11-13-29(26)32-30)23-9-5-2-6-10-23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h2,5-6,9-11,13-16,18-21H,1,3-4,7-8,17H2;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 895.73 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-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 169038565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).