5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

C63H40IrN7 — CID 153458523

About 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)

5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 153458523) has the molecular formula C63H40IrN7 and a molecular weight of 1087.28 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 153458523
• Molecular Formula: C63H40IrN7
• Molecular Weight: 1087.28 g/mol
• Exact Mass: 1087.30
• IUPAC Name: 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: [Ir+3].[c-]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)n3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)n3)c2)cn1
• InChI: InChI=1S/C63H40N7.Ir/c1-4-17-44(18-5-1)45-31-33-46(34-32-45)47-19-16-20-48(37-47)61-36-35-49(41-64-61)55-25-10-11-26-56(55)50-38-51(57-27-12-14-29-59(57)62-42-65-69(67-62)53-21-6-2-7-22-53)40-52(39-50)58-28-13-15-30-60(58)63-43-66-70(68-63)54-23-8-3-9-24-54;/h1-19,21,23,25-43H;/q-3;+3
• InChIKey: QMMLFTUXEWNPRN-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.28
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) (CID 153458523) is 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+).

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

The canonical SMILES for 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is [Ir+3].[c-]1ccc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)n3)cc(-c3ccccc3-c3cnn(-c4[c-]cccc4)n3)c2)cn1.

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

The InChIKey is QMMLFTUXEWNPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N7.Ir/c1-4-17-44(18-5-1)45-31-33-46(34-32-45)47-19-16-20-48(37-47)61-36-35-49(41-64-61)55-25-10-11-26-56(55)50-38-51(57-27-12-14-29-59(57)62-42-65-69(67-62)53-21-6-2-7-22-53)40-52(39-50)58-28-13-15-30-60(58)63-43-66-70(68-63)54-23-8-3-9-24-54;/h1-19,21,23,25-43H;/q-3;+3.

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

5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1087.28 g/mol, XLogP of 14.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(2-phenyltriazol-4-yl)phenyl]phenyl]phenyl]-2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 153458523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).