1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine

C53H38IrN3 — CID 168745218

About 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine

1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine (PubChem CID 168745218) has the molecular formula C53H38IrN3 and a molecular weight of 909.13 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
• PubChem CID: 168745218
• Molecular Formula: C53H38IrN3
• Molecular Weight: 909.13 g/mol
• Exact Mass: 909.27
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
• SMILES: Cc1[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)cc(C)c1.[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H18N.C17H12N.C11H8N.Ir/c1-16-13-17(2)15-19(14-16)25-24-10-9-21-20-6-4-3-5-18(20)7-8-22(21)23(24)11-12-26-25;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-9,11-13H;1-6,8-9H;/q3*-1;+3
• InChIKey: SRJGUKQZJKDUSA-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.13
LogP ≤ 5	13.39
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine (CID 168745218) is 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine is Cc1[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)cc(C)c1.[Ir+3].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?

The InChIKey is SRJGUKQZJKDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N.C17H12N.C11H8N.Ir/c1-16-13-17(2)15-19(14-16)25-24-10-9-21-20-6-4-3-5-18(20)7-8-22(21)23(24)11-12-26-25;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-9,11-13H;1-6,8-9H;/q3*-1;+3.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?

1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine has a molecular weight of 909.13 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine is sourced from PubChem (CID 168745218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).