4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C46H40IrN2OSi-2 — CID 166575190

About 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166575190) has the molecular formula C46H40IrN2OSi-2 and a molecular weight of 858.15 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166575190
• Molecular Formula: C46H40IrN2OSi-2
• Molecular Weight: 858.15 g/mol
• Exact Mass: 858.26
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4cccc(-c5ccccc5)c4)cc23)c1.[Ir]
• InChI: InChI=1S/C32H24NO.C14H16NSi.Ir/c1-21(2)23-16-17-33-30(20-23)28-13-7-12-27-29-19-26(14-15-31(29)34-32(27)28)25-11-6-10-24(18-25)22-8-4-3-5-9-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-12,14-21H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i21D
• InChIKey: HSLJQJYUPJYIHN-LZNRWZRQSA-N
• XLogP: 12.00
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.15
LogP ≤ 5	12.00
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-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166575190) is 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4cccc(-c5ccccc5)c4)cc23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is HSLJQJYUPJYIHN-LZNRWZRQSA-N. The full InChI is InChI=1S/C32H24NO.C14H16NSi.Ir/c1-21(2)23-16-17-33-30(20-23)28-13-7-12-27-29-19-26(14-15-31(29)34-32(27)28)25-11-6-10-24(18-25)22-8-4-3-5-9-22;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-12,14-21H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i21D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 858.15 g/mol, XLogP of 12.00, 6 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-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166575190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).