iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)

C123H84IrN3 — CID 44521072

About iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)

iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine) (PubChem CID 44521072) has the molecular formula C123H84IrN3 and a molecular weight of 1796.26 g/mol. Its IUPAC name is iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

• Compound Name: iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)
• PubChem CID: 44521072
• Molecular Formula: C123H84IrN3
• Molecular Weight: 1796.26 g/mol
• Exact Mass: 1795.63
• IUPAC Name: iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)
• SMILES: [Ir+3].[c-]1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ccccn1
• InChI: InChI=1S/3C41H28N.Ir/c3*1-5-16-30(17-6-1)36-29-37(34-24-15-25-35(28-34)38-26-13-14-27-42-38)40(32-20-9-3-10-21-32)41(33-22-11-4-12-23-33)39(36)31-18-7-2-8-19-31;/h3*1-24,26-29H;/q3*-1;+3
• InChIKey: PUPBBDNSSWOVMM-UHFFFAOYSA-N
• XLogP: 32.65
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1796.26
LogP ≤ 5	32.65
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 iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)?

The IUPAC name of iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine) (CID 44521072) is iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine).

What is the SMILES notation for iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)?

The canonical SMILES for iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine) is [Ir+3].[c-]1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1ccccn1.

What is the InChIKey of iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)?

The InChIKey is PUPBBDNSSWOVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C41H28N.Ir/c3*1-5-16-30(17-6-1)36-29-37(34-24-15-25-35(28-34)38-26-13-14-27-42-38)40(32-20-9-3-10-21-32)41(33-22-11-4-12-23-33)39(36)31-18-7-2-8-19-31;/h3*1-24,26-29H;/q3*-1;+3.

What are the key properties of iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine)?

iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 1796.26 g/mol, XLogP of 32.65, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);tris(2-[3-(2,3,4,5-tetraphenylphenyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 44521072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).