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

C70H46IrN3 — CID 153458228

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

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+) (PubChem CID 153458228) has the molecular formula C70H46IrN3 and a molecular weight of 1121.38 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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
• PubChem CID: 153458228
• Molecular Formula: C70H46IrN3
• Molecular Weight: 1121.38 g/mol
• Exact Mass: 1121.33
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
• SMILES: Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1.[Ir+3]
• InChI: InChI=1S/C70H46N3.Ir/c1-48-28-39-70(73-47-48)56-37-38-66(67(46-56)55-19-15-18-54(42-55)49-16-3-2-4-17-49)65-25-10-9-24-64(65)59-44-57(62-22-7-5-20-60(62)50-29-33-52(34-30-50)68-26-11-13-40-71-68)43-58(45-59)63-23-8-6-21-61(63)51-31-35-53(36-32-51)69-27-12-14-41-72-69;/h2-33,35,38-47H,1H3;/q-3;+3
• InChIKey: SAXKKNHPVGXCNT-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.38
LogP ≤ 5	17.92
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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+) (CID 153458228) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+) is Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)cc(-c4ccccc4-c4c[c-]c(-c5ccccn5)cc4)c3)c(-c3cccc(-c4ccccc4)c3)c2)nc1.[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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)?

The InChIKey is SAXKKNHPVGXCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N3.Ir/c1-48-28-39-70(73-47-48)56-37-38-66(67(46-56)55-19-15-18-54(42-55)49-16-3-2-4-17-49)65-25-10-9-24-64(65)59-44-57(62-22-7-5-20-60(62)50-29-33-52(34-30-50)68-26-11-13-40-71-68)43-58(45-59)63-23-8-6-21-61(63)51-31-35-53(36-32-51)69-27-12-14-41-72-69;/h2-33,35,38-47H,1H3;/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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)?

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+) has a molecular weight of 1121.38 g/mol, XLogP of 17.92, 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-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+) is sourced from PubChem (CID 153458228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).