2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine

C34H30BrN3 — CID 163545940

About 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine

2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 163545940) has the molecular formula C34H30BrN3 and a molecular weight of 560.54 g/mol. Its IUPAC name is 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 163545940
• Molecular Formula: C34H30BrN3
• Molecular Weight: 560.54 g/mol
• Exact Mass: 559.16
• IUPAC Name: 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: CC1C=C(C2=CCC(Br)C=C2)C=CC1c1nc(C2=CC=CCC2)nc(-c2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C34H30BrN3/c1-23-22-29(26-16-19-30(35)20-17-26)18-21-31(23)34-37-32(27-10-6-3-7-11-27)36-33(38-34)28-14-12-25(13-15-28)24-8-4-2-5-9-24/h2-6,8-10,12-19,21-23,30-31H,7,11,20H2,1H3
• InChIKey: FFAJYHAFIYCHTP-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine (CID 163545940) is 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine is CC1C=C(C2=CCC(Br)C=C2)C=CC1c1nc(C2=CC=CCC2)nc(-c2ccc(-c3ccccc3)cc2)n1.

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

The InChIKey is FFAJYHAFIYCHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrN3/c1-23-22-29(26-16-19-30(35)20-17-26)18-21-31(23)34-37-32(27-10-6-3-7-11-27)36-33(38-34)28-14-12-25(13-15-28)24-8-4-2-5-9-24/h2-6,8-10,12-19,21-23,30-31H,7,11,20H2,1H3.

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

2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 560.54 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromocyclohexa-1,5-dien-1-yl)-6-methylcyclohexa-2,4-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163545940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).