2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine

C58H43N3 — CID 145347673

About 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine

2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine (PubChem CID 145347673) has the molecular formula C58H43N3 and a molecular weight of 782.00 g/mol. Its IUPAC name is 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 145347673
• Molecular Formula: C58H43N3
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.35
• IUPAC Name: 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
• SMILES: Cc1cc2ccc3cccc4ccc(c1-c1ccc(-c5nc(-c6ccccc6)nc(-c6cc(C7=CC=CCC7C)cc(-c7ccccc7)c6)n5)cc1Cc1ccccc1)c2c34
• InChI: InChI=1S/C58H43N3/c1-37-15-12-13-24-50(37)48-34-46(40-18-8-4-9-19-40)35-49(36-48)58-60-56(43-20-10-5-11-21-43)59-57(61-58)45-28-29-51(47(33-45)32-39-16-6-3-7-17-39)53-38(2)31-44-26-25-41-22-14-23-42-27-30-52(53)55(44)54(41)42/h3-14,16-31,33-37H,15,32H2,1-2H3
• InChIKey: LYKHKLQQBDBYPA-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.00
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine (CID 145347673) is 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine is Cc1cc2ccc3cccc4ccc(c1-c1ccc(-c5nc(-c6ccccc6)nc(-c6cc(C7=CC=CCC7C)cc(-c7ccccc7)c6)n5)cc1Cc1ccccc1)c2c34.

What is the InChIKey of 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is LYKHKLQQBDBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N3/c1-37-15-12-13-24-50(37)48-34-46(40-18-8-4-9-19-40)35-49(36-48)58-60-56(43-20-10-5-11-21-43)59-57(61-58)45-28-29-51(47(33-45)32-39-16-6-3-7-17-39)53-38(2)31-44-26-25-41-22-14-23-42-27-30-52(53)55(44)54(41)42/h3-14,16-31,33-37H,15,32H2,1-2H3.

What are the key properties of 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine?

2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 782.00 g/mol, XLogP of 14.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-4-(2-methylpyren-1-yl)phenyl]-4-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 145347673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).