4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C45H46IrN2OSi-2 — CID 166578006

About 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166578006) has the molecular formula C45H46IrN2OSi-2 and a molecular weight of 851.18 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166578006
• Molecular Formula: C45H46IrN2OSi-2
• Molecular Weight: 851.18 g/mol
• Exact Mass: 851.30
• IUPAC Name: 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: CC(C)c1c(-c2ccccc2)ccc2c1oc1c[c-]c(-c3cc(CC(C)(C)C)ccn3)cc12.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C31H30NO.C14H16NSi.Ir/c1-20(2)29-24(22-9-7-6-8-10-22)12-13-25-26-18-23(11-14-28(26)33-30(25)29)27-17-21(15-16-32-27)19-31(3,4)5;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-18,20H,19H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: NQOQBYDELKOTMA-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.18
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166578006) is 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is CC(C)c1c(-c2ccccc2)ccc2c1oc1c[c-]c(-c3cc(CC(C)(C)C)ccn3)cc12.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is NQOQBYDELKOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO.C14H16NSi.Ir/c1-20(2)29-24(22-9-7-6-8-10-22)12-13-25-26-18-23(11-14-28(26)33-30(25)29)27-17-21(15-16-32-27)19-31(3,4)5;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h6-10,12-18,20H,19H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(2,2-dimethylpropyl)-2-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 851.18 g/mol, XLogP of 11.92, 6 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-(7-phenyl-6-propan-2-yl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166578006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).