2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine

C61H58N6 — CID 163523181

About 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine

2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 163523181) has the molecular formula C61H58N6 and a molecular weight of 875.18 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
• PubChem CID: 163523181
• Molecular Formula: C61H58N6
• Molecular Weight: 875.18 g/mol
• Exact Mass: 874.47
• IUPAC Name: 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
• SMILES: CC1C=CC(C2=NC(c3ccccc3)N=C(C3=CCC(C4=CCCC=C4)C=C3)N2)=CC1c1cccc(-c2cccc(C3=CC=CC(C4NC(C5=CCCC=C5)=NC(c5ccccc5)N4)C3)c2)c1
• InChI: InChI=1S/C61H58N6/c1-41-31-32-54(61-66-58(46-23-12-5-13-24-46)63-59(67-61)47-35-33-43(34-36-47)42-17-6-2-7-18-42)40-55(41)52-29-15-27-50(38-52)48-25-14-26-49(37-48)51-28-16-30-53(39-51)60-64-56(44-19-8-3-9-20-44)62-57(65-60)45-21-10-4-11-22-45/h3,5-6,8-10,12-33,35-38,40-41,43,53,55-56,58,60,64H,2,4,7,11,34,39H2,1H3,(H,62,65)(H,63,66,67)
• InChIKey: DMOZEDCEYLVKCC-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 73.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.18
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

The IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine (CID 163523181) is 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine.

What is the SMILES notation for 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

The canonical SMILES for 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine is CC1C=CC(C2=NC(c3ccccc3)N=C(C3=CCC(C4=CCCC=C4)C=C3)N2)=CC1c1cccc(-c2cccc(C3=CC=CC(C4NC(C5=CCCC=C5)=NC(c5ccccc5)N4)C3)c2)c1.

What is the InChIKey of 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

The InChIKey is DMOZEDCEYLVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N6/c1-41-31-32-54(61-66-58(46-23-12-5-13-24-46)63-59(67-61)47-35-33-43(34-36-47)42-17-6-2-7-18-42)40-55(41)52-29-15-27-50(38-52)48-25-14-26-49(37-48)51-28-16-30-53(39-51)60-64-56(44-19-8-3-9-20-44)62-57(65-60)45-21-10-4-11-22-45/h3,5-6,8-10,12-33,35-38,40-41,43,53,55-56,58,60,64H,2,4,7,11,34,39H2,1H3,(H,62,65)(H,63,66,67).

What are the key properties of 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine?

2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 875.18 g/mol, XLogP of 13.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163523181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).