2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine

C48H36N6 — CID 145299588

About 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine

2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine (PubChem CID 145299588) has the molecular formula C48H36N6 and a molecular weight of 696.86 g/mol. Its IUPAC name is 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine
• PubChem CID: 145299588
• Molecular Formula: C48H36N6
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.30
• IUPAC Name: 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine
• SMILES: C=C/C=C(\C=C)C1=NC(c2cccc(-c3ccccc3-c3cccc(-c4cccc(-c5ncnc(-c6ccccc6)n5)c4)c3)c2)=NC(c2ccccc2)N1
• InChI: InChI=1S/C48H36N6/c1-3-16-33(4-2)46-52-47(35-19-9-6-10-20-35)54-48(53-46)41-26-15-24-39(31-41)43-28-12-11-27-42(43)38-23-13-21-36(29-38)37-22-14-25-40(30-37)45-50-32-49-44(51-45)34-17-7-5-8-18-34/h3-32,47H,1-2H2,(H,52,53,54)/b33-16+
• InChIKey: JRCQTZPXOLEFJT-MHDJOFBISA-N
• XLogP: 10.95
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine (CID 145299588) is 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine is C=C/C=C(\C=C)C1=NC(c2cccc(-c3ccccc3-c3cccc(-c4cccc(-c5ncnc(-c6ccccc6)n5)c4)c3)c2)=NC(c2ccccc2)N1.

What is the InChIKey of 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine?

The InChIKey is JRCQTZPXOLEFJT-MHDJOFBISA-N. The full InChI is InChI=1S/C48H36N6/c1-3-16-33(4-2)46-52-47(35-19-9-6-10-20-35)54-48(53-46)41-26-15-24-39(31-41)43-28-12-11-27-42(43)38-23-13-21-36(29-38)37-22-14-25-40(30-37)45-50-32-49-44(51-45)34-17-7-5-8-18-34/h3-32,47H,1-2H2,(H,52,53,54)/b33-16+.

What are the key properties of 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine?

2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine has a molecular weight of 696.86 g/mol, XLogP of 10.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[3-[6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]phenyl]-4-phenyl-1,3,5-triazine is sourced from PubChem (CID 145299588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).