2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine

C37H39N3 — CID 118244537

About 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine

2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine (PubChem CID 118244537) has the molecular formula C37H39N3 and a molecular weight of 525.74 g/mol. Its IUPAC name is 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 118244537
• Molecular Formula: C37H39N3
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.31
• IUPAC Name: 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine
• SMILES: CCCCCCc1ccc(-c2ccc(-c3nc(-c4ccc(C)cc4C)nc(-c4ccc(C)cc4C)n3)cc2)cc1
• InChI: InChI=1S/C37H39N3/c1-6-7-8-9-10-29-13-15-30(16-14-29)31-17-19-32(20-18-31)35-38-36(33-21-11-25(2)23-27(33)4)40-37(39-35)34-22-12-26(3)24-28(34)5/h11-24H,6-10H2,1-5H3
• InChIKey: BSFMCLQSLIJXDF-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine (CID 118244537) is 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine is CCCCCCc1ccc(-c2ccc(-c3nc(-c4ccc(C)cc4C)nc(-c4ccc(C)cc4C)n3)cc2)cc1.

What is the InChIKey of 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is BSFMCLQSLIJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3/c1-6-7-8-9-10-29-13-15-30(16-14-29)31-17-19-32(20-18-31)35-38-36(33-21-11-25(2)23-27(33)4)40-37(39-35)34-22-12-26(3)24-28(34)5/h11-24H,6-10H2,1-5H3.

What are the key properties of 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine?

2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 525.74 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 118244537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).