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

C57H48F3IrN6 — CID 59156334

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

2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156334) has the molecular formula C57H48F3IrN6 and a molecular weight of 1066.26 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 59156334
• Molecular Formula: C57H48F3IrN6
• Molecular Weight: 1066.26 g/mol
• Exact Mass: 1066.35
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
• SMILES: CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc(C(F)(F)F)cc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C35H32F3N4.2C11H8N.Ir/c1-33(2,3)26-14-9-23(10-15-26)30-40-31(24-11-16-27(17-12-24)34(4,5)6)42-32(41-30)25-13-20-29(39-21-25)22-7-18-28(19-8-22)35(36,37)38;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7,9-21H,1-6H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: WVXBXAFZJDCLIK-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.26
LogP ≤ 5	14.44
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 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (CID 59156334) is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

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

The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cc(C(F)(F)F)cc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is WVXBXAFZJDCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N4.2C11H8N.Ir/c1-33(2,3)26-14-9-23(10-15-26)30-40-31(24-11-16-27(17-12-24)34(4,5)6)42-32(41-30)25-13-20-29(39-21-25)22-7-18-28(19-8-22)35(36,37)38;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7,9-21H,1-6H3;2*1-6,8-9H;/q3*-1;+3.

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

2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1066.26 g/mol, XLogP of 14.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).