bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine

C73H54IrN5 — CID 58219999

About bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine

bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine (PubChem CID 58219999) has the molecular formula C73H54IrN5 and a molecular weight of 1193.49 g/mol. Its IUPAC name is bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine.

Molecular Properties

• Compound Name: bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine
• PubChem CID: 58219999
• Molecular Formula: C73H54IrN5
• Molecular Weight: 1193.49 g/mol
• Exact Mass: 1193.40
• IUPAC Name: bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine
• SMILES: C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C31H23N2.C11H8N.Ir/c2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-9,11-23H,1H2;1-6,8-9H;/q3*-1;+3
• InChIKey: AVJHIWKNCBFNAS-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.49
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine?

The IUPAC name of bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine (CID 58219999) is bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine.

What is the SMILES notation for bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine?

The canonical SMILES for bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine is C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.C=Cc1ccc(N(c2ccccc2)c2ccc(-c3cc[c-]c(-c4ccccn4)c3)cc2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine?

The InChIKey is AVJHIWKNCBFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H23N2.C11H8N.Ir/c2*1-2-24-14-18-29(19-15-24)33(28-11-4-3-5-12-28)30-20-16-25(17-21-30)26-9-8-10-27(23-26)31-13-6-7-22-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-9,11-23H,1H2;1-6,8-9H;/q3*-1;+3.

What are the key properties of bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine?

bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine has a molecular weight of 1193.49 g/mol, XLogP of 19.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-ethenyl-N-phenyl-N-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]aniline);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 58219999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).