4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C44H40F2GeIrN2S-2 — CID 166577959

About 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 166577959) has the molecular formula C44H40F2GeIrN2S-2 and a molecular weight of 931.71 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 166577959
• Molecular Formula: C44H40F2GeIrN2S-2
• Molecular Weight: 931.71 g/mol
• Exact Mass: 933.17
• IUPAC Name: 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1ccc(F)c(-c2ccc3c(c2)sc2c(-c4cc(CC5CCCCC5)ccn4)[c-]ccc23)c1.[Ir]
• InChI: InChI=1S/C30H24F2NS.C14H16GeN.Ir/c31-22-10-12-27(32)26(18-22)21-9-11-23-24-7-4-8-25(30(24)34-29(23)17-21)28-16-20(13-14-33-28)15-19-5-2-1-3-6-19;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4,7,9-14,16-19H,1-3,5-6,15H2;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: ZLMHYOVKFBCKRF-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.71
LogP ≤ 5	12.08
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-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 166577959) is 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.Fc1ccc(F)c(-c2ccc3c(c2)sc2c(-c4cc(CC5CCCCC5)ccn4)[c-]ccc23)c1.[Ir].

What is the InChIKey of 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is ZLMHYOVKFBCKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2NS.C14H16GeN.Ir/c31-22-10-12-27(32)26(18-22)21-9-11-23-24-7-4-8-25(30(24)34-29(23)17-21)28-16-20(13-14-33-28)15-19-5-2-1-3-6-19;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4,7,9-14,16-19H,1-3,5-6,15H2;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 931.71 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclohexylmethyl)-2-[7-(2,5-difluorophenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).