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

C61H71N3 — CID 90192426

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

2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine (PubChem CID 90192426) has the molecular formula C61H71N3 and a molecular weight of 846.26 g/mol. Its IUPAC name is 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine
• PubChem CID: 90192426
• Molecular Formula: C61H71N3
• Molecular Weight: 846.26 g/mol
• Exact Mass: 845.56
• IUPAC Name: 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine
• SMILES: CCCCCCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc(-c5cc(CCCCCC)c(-c6ccc(C)c(C)c6)cc5CCCCCC)cc4C)cc3)n2)cc1
• InChI: InChI=1S/C61H71N3/c1-8-11-14-17-20-47-26-31-50(32-27-47)60-62-59(49-28-23-43(4)24-29-49)63-61(64-60)51-35-33-48(34-36-51)56-38-37-55(40-46(56)7)58-42-52(21-18-15-12-9-2)57(41-53(58)22-19-16-13-10-3)54-30-25-44(5)45(6)39-54/h23-42H,8-22H2,1-7H3
• InChIKey: ULJDNSXNSGLCOP-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.26
LogP ≤ 5	17.48
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-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine (CID 90192426) is 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine is CCCCCCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-c4ccc(-c5cc(CCCCCC)c(-c6ccc(C)c(C)c6)cc5CCCCCC)cc4C)cc3)n2)cc1.

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

The InChIKey is ULJDNSXNSGLCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H71N3/c1-8-11-14-17-20-47-26-31-50(32-27-47)60-62-59(49-28-23-43(4)24-29-49)63-61(64-60)51-35-33-48(34-36-51)56-38-37-55(40-46(56)7)58-42-52(21-18-15-12-9-2)57(41-53(58)22-19-16-13-10-3)54-30-25-44(5)45(6)39-54/h23-42H,8-22H2,1-7H3.

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

2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine has a molecular weight of 846.26 g/mol, XLogP of 17.48, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(3,4-dimethylphenyl)-2,5-dihexylphenyl]-2-methylphenyl]phenyl]-4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 90192426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).