2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine

C31H28N5+ — CID 170228614

About 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 170228614) has the molecular formula C31H28N5+ and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
• PubChem CID: 170228614
• Molecular Formula: C31H28N5+
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
• SMILES: CN1CC=CC=C1c1cc(C2=NC(c3ccccc3)N=C(C3C=CC=CC3)N2)cc(C2=[N+]=CC=C2)c1
• InChI: InChI=1S/C31H28N5/c1-36-18-9-8-16-28(36)25-19-24(27-15-10-17-32-27)20-26(21-25)31-34-29(22-11-4-2-5-12-22)33-30(35-31)23-13-6-3-7-14-23/h2-13,15-17,19-21,23,29H,14,18H2,1H3,(H,33,34,35)/q+1
• InChIKey: WJBRAGGCHMQEPE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 54.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine (CID 170228614) is 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine is CN1CC=CC=C1c1cc(C2=NC(c3ccccc3)N=C(C3C=CC=CC3)N2)cc(C2=[N+]=CC=C2)c1.

What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

The InChIKey is WJBRAGGCHMQEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N5/c1-36-18-9-8-16-28(36)25-19-24(27-15-10-17-32-27)20-26(21-25)31-34-29(22-11-4-2-5-12-22)33-30(35-31)23-13-6-3-7-14-23/h2-13,15-17,19-21,23,29H,14,18H2,1H3,(H,33,34,35)/q+1.

What are the key properties of 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 470.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 170228614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).