2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)

C72H50IrN3 — CID 153458364

About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+) (PubChem CID 153458364) has the molecular formula C72H50IrN3 and a molecular weight of 1149.43 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)
• PubChem CID: 153458364
• Molecular Formula: C72H50IrN3
• Molecular Weight: 1149.43 g/mol
• Exact Mass: 1149.36
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)
• SMILES: Cc1cccc(-c2ccc(-c3cc(-c4cc(C)c(C)cn4)[c-]cc3-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)cc2)c1.[Ir+3]
• InChI: InChI=1S/C72H50N3.Ir/c1-48-15-14-16-57(41-48)51-25-27-54(28-26-51)69-46-58(72-42-49(2)50(3)47-75-72)37-38-68(69)67-22-9-8-21-66(67)61-44-59(64-19-6-4-17-62(64)52-29-33-55(34-30-52)70-23-10-12-39-73-70)43-60(45-61)65-20-7-5-18-63(65)53-31-35-56(36-32-53)71-24-11-13-40-74-71;/h4-33,35,38-47H,1-3H3;/q-3;+3
• InChIKey: PFLJLYUWVBPIKQ-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.43
LogP ≤ 5	18.53
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-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+) (CID 153458364) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+).

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+) is Cc1cccc(-c2ccc(-c3cc(-c4cc(C)c(C)cn4)[c-]cc3-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)cc2)c1.[Ir+3].

What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)?

The InChIKey is PFLJLYUWVBPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N3.Ir/c1-48-15-14-16-57(41-48)51-25-27-54(28-26-51)69-46-58(72-42-49(2)50(3)47-75-72)37-38-68(69)67-22-9-8-21-66(67)61-44-59(64-19-6-4-17-62(64)52-29-33-55(34-30-52)70-23-10-12-39-73-70)43-60(45-61)65-20-7-5-18-63(65)53-31-35-56(36-32-53)71-24-11-13-40-74-71;/h4-33,35,38-47H,1-3H3;/q-3;+3.

What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+)?

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+) has a molecular weight of 1149.43 g/mol, XLogP of 18.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;iridium(3+) is sourced from PubChem (CID 153458364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).