4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C40H36GeIrN2O-2 — CID 166575711

About 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 166575711) has the molecular formula C40H36GeIrN2O-2 and a molecular weight of 826.57 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 166575711
• Molecular Formula: C40H36GeIrN2O-2
• Molecular Weight: 826.57 g/mol
• Exact Mass: 828.17
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• SMILES: C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc3oc4cccc(-c5ccccc5)c4c3c2)c1.[Ir]
• InChI: InChI=1S/C26H20NO.C14H16GeN.Ir/c1-17(2)19-13-14-27-23(16-19)20-11-12-24-22(15-20)26-21(9-6-10-25(26)28-24)18-7-4-3-5-8-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-10,12-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D
• InChIKey: XERTVHHPFSHVOQ-SMYCVDIJSA-N
• XLogP: 10.33
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.57
LogP ≤ 5	10.33
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-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 166575711) is 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]cc3oc4cccc(-c5ccccc5)c4c3c2)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is XERTVHHPFSHVOQ-SMYCVDIJSA-N. The full InChI is InChI=1S/C26H20NO.C14H16GeN.Ir/c1-17(2)19-13-14-27-23(16-19)20-11-12-24-22(15-20)26-21(9-6-10-25(26)28-24)18-7-4-3-5-8-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-10,12-17H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 826.57 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166575711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).