2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)

C82H77IrN6 — CID 59156336

About 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)

2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156336) has the molecular formula C82H77IrN6 and a molecular weight of 1338.78 g/mol. Its IUPAC name is 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 59156336
• Molecular Formula: C82H77IrN6
• Molecular Weight: 1338.78 g/mol
• Exact Mass: 1338.58
• IUPAC Name: 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C60H61N4.2C11H8N.Ir/c1-57(2,3)49-26-17-40(18-27-49)47-35-46(36-48(37-47)41-19-28-50(29-20-41)58(4,5)6)39-13-15-42(16-14-39)53-34-25-45(38-61-53)56-63-54(43-21-30-51(31-22-43)59(7,8)9)62-55(64-56)44-23-32-52(33-24-44)60(10,11)12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h13-15,17-38H,1-12H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: UMQPYXJDWUZUHD-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.78
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The IUPAC name of 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (CID 59156336) is 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

What is the SMILES notation for 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The canonical SMILES for 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is CC(C)(C)c1ccc(-c2cc(-c3c[c-]c(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The InChIKey is UMQPYXJDWUZUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N4.2C11H8N.Ir/c1-57(2,3)49-26-17-40(18-27-49)47-35-46(36-48(37-47)41-19-28-50(29-20-41)58(4,5)6)39-13-15-42(16-14-39)53-34-25-45(38-61-53)56-63-54(43-21-30-51(31-22-43)59(7,8)9)62-55(64-56)44-23-32-52(33-24-44)60(10,11)12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h13-15,17-38H,1-12H3;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1338.78 g/mol, XLogP of 21.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).