2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C₃₈H₃₀IrN₂O-2 — CID 153433132

About 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 153433132) has the molecular formula C₃₈H₃₀IrN₂O-2 and a molecular weight of 725.91 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 153433132
• Molecular Formula: C₃₈H₃₀IrN₂O-2
• Molecular Weight: 725.91 g/mol
• Exact Mass: 726.22
• IUPAC Name: 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/C26H20NO.C12H10N.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10,12-17H,1-2H3;2-7,9H,1H3;/q2*-1;/i;1D3
• InChIKey: YYEZZAQFJPIEBZ-ICMJTWPQSA-N
• XLogP: 9.50
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	9.50
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 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 153433132) is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)cc1.[Ir].

What is the InChIKey of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is YYEZZAQFJPIEBZ-ICMJTWPQSA-N. The full InChI is InChI=1S/C26H20NO.C12H10N.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10,12-17H,1-2H3;2-7,9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 725.91 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153433132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153433132 — identifiers, structure, computed properties (public domain)

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