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

C42H40GeIrN2S-2 — CID 166574875

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

4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 166574875) has the molecular formula C42H40GeIrN2S-2 and a molecular weight of 869.69 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 166574875
• Molecular Formula: C42H40GeIrN2S-2
• Molecular Weight: 869.69 g/mol
• Exact Mass: 871.18
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2sc2ccc(-c4ccccc4)cc23)c1.C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C28H24NS.C14H16GeN.Ir/c1-28(2,3)18-19-14-15-29-25(16-19)23-11-7-10-22-24-17-21(20-8-5-4-6-9-20)12-13-26(24)30-27(22)23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-10,12-17H,18H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: JAGNBFJZUJFIPI-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.69
LogP ≤ 5	11.26
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-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 166574875) is 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

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

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2sc2ccc(-c4ccccc4)cc23)c1.C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is JAGNBFJZUJFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NS.C14H16GeN.Ir/c1-28(2,3)18-19-14-15-29-25(16-19)23-11-7-10-22-24-17-21(20-8-5-4-6-9-20)12-13-26(24)30-27(22)23;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-10,12-17H,18H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.

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

4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 869.69 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166574875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).