6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine

C48H49IrN3OSi-2 — CID 172542675

About 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine

6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine (PubChem CID 172542675) has the molecular formula C48H49IrN3OSi-2 and a molecular weight of 906.26 g/mol. Its IUPAC name is 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
• PubChem CID: 172542675
• Molecular Formula: C48H49IrN3OSi-2
• Molecular Weight: 906.26 g/mol
• Exact Mass: 906.34
• IUPAC Name: 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
• SMILES: [2H]C(C)(C)c1cc([Si](C)(C(C)C)C(C)C)cc(C([2H])(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C37H41N2OSi.C11H8N.Ir/c1-22(2)32-19-28(41(9,24(5)6)25(7)8)20-33(23(3)4)36(32)27-15-16-39-34(18-27)31-12-10-11-30-29-14-13-26(21-38)17-35(29)40-37(30)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-11,13-20,22-25H,1-9H3;1-6,8-9H;/q2*-1;/i22D,23D
• InChIKey: VLABKWRJZUVETD-YYCJLLHBSA-N
• XLogP: 12.89
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.26
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

The IUPAC name of 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine (CID 172542675) is 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine.

What is the SMILES notation for 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

The canonical SMILES for 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine is [2H]C(C)(C)c1cc([Si](C)(C(C)C)C(C)C)cc(C([2H])(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

The InChIKey is VLABKWRJZUVETD-YYCJLLHBSA-N. The full InChI is InChI=1S/C37H41N2OSi.C11H8N.Ir/c1-22(2)32-19-28(41(9,24(5)6)25(7)8)20-33(23(3)4)36(32)27-15-16-39-34(18-27)31-12-10-11-30-29-14-13-26(21-38)17-35(29)40-37(30)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h10-11,13-20,22-25H,1-9H3;1-6,8-9H;/q2*-1;/i22D,23D;;.

What are the key properties of 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine?

6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine has a molecular weight of 906.26 g/mol, XLogP of 12.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,6-bis(2-deuteriopropan-2-yl)-4-[methyl-di(propan-2-yl)silyl]phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine is sourced from PubChem (CID 172542675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).