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

C35H32F3IrN4- — CID 58261642

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

2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium (PubChem CID 58261642) has the molecular formula C35H32F3IrN4- and a molecular weight of 757.88 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.

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
• PubChem CID: 58261642
• Molecular Formula: C35H32F3IrN4-
• Molecular Weight: 757.88 g/mol
• Exact Mass: 758.22
• IUPAC Name: 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
• 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]
• InChI: InChI=1S/C35H32F3N4.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;/h7,9-21H,1-6H3;/q-1
• InChIKey: SDUUBSOYCKHCKJ-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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?

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 (CID 58261642) is 2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium.

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?

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 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].

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?

The InChIKey is SDUUBSOYCKHCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N4.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;/h7,9-21H,1-6H3;/q-1;.

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?

2,4-bis(4-tert-butylphenyl)-6-[6-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium has a molecular weight of 757.88 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58261642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).