4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C43H40IrN2OSi-2 — CID 166577689

About 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 166577689) has the molecular formula C43H40IrN2OSi-2 and a molecular weight of 823.12 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 166577689
• Molecular Formula: C43H40IrN2OSi-2
• Molecular Weight: 823.12 g/mol
• Exact Mass: 823.27
• IUPAC Name: 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cccc(-c5ccccc5)c4c3c2)c1)C1CCCC1.[Ir]
• InChI: InChI=1S/C29H24NO.C14H16NSi.Ir/c1-2-9-22(10-3-1)24-11-6-12-28-29(24)25-19-23(13-14-27(25)31-28)26-18-21(15-16-30-26)17-20-7-4-5-8-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-3,6,9-12,14-16,18-20H,4-5,7-8,17H2;4-7,9-11H,1-3H3;/q2*-1;/i17D2
• InChIKey: ONMHUDGKRMNMFC-MXXAFVANSA-N
• XLogP: 10.94
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.12
LogP ≤ 5	10.94
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-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 166577689) is 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4cccc(-c5ccccc5)c4c3c2)c1)C1CCCC1.[Ir].

What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is ONMHUDGKRMNMFC-MXXAFVANSA-N. The full InChI is InChI=1S/C29H24NO.C14H16NSi.Ir/c1-2-9-22(10-3-1)24-11-6-12-28-29(24)25-19-23(13-14-27(25)31-28)26-18-21(15-16-30-26)17-20-7-4-5-8-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h1-3,6,9-12,14-16,18-20H,4-5,7-8,17H2;4-7,9-11H,1-3H3;/q2*-1;/i17D2;;.

What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 823.12 g/mol, XLogP of 10.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 166577689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).