4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

C42H40GeIrN2O-2 — CID 166576727

About 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane

4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (PubChem CID 166576727) has the molecular formula C42H40GeIrN2O-2 and a molecular weight of 854.63 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
• PubChem CID: 166576727
• Molecular Formula: C42H40GeIrN2O-2
• Molecular Weight: 854.63 g/mol
• Exact Mass: 856.21
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-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-]ccc3c2oc2cccc(-c4cc(C)cc(C)c4)c23)c1.[Ir]
• InChI: InChI=1S/C28H24NO.C14H16GeN.Ir/c1-17(2)20-11-12-29-25(16-20)23-8-5-9-24-27-22(7-6-10-26(27)30-28(23)24)21-14-18(3)13-19(4)15-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-7,9-17H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i17D
• InChIKey: CPWHHWZKYQPMEF-SMYCVDIJSA-N
• XLogP: 10.95
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.63
LogP ≤ 5	10.95
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-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane (CID 166576727) is 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-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-]ccc3c2oc2cccc(-c4cc(C)cc(C)c4)c23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

The InChIKey is CPWHHWZKYQPMEF-SMYCVDIJSA-N. The full InChI is InChI=1S/C28H24NO.C14H16GeN.Ir/c1-17(2)20-11-12-29-25(16-20)23-8-5-9-24-27-22(7-6-10-26(27)30-28(23)24)21-14-18(3)13-19(4)15-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-7,9-17H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane?

4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane has a molecular weight of 854.63 g/mol, XLogP of 10.95, 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-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane is sourced from PubChem (CID 166576727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).