2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine

C54H36N6S2 — CID 174265256

About 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine (PubChem CID 174265256) has the molecular formula C54H36N6S2 and a molecular weight of 833.06 g/mol. Its IUPAC name is 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine
• PubChem CID: 174265256
• Molecular Formula: C54H36N6S2
• Molecular Weight: 833.06 g/mol
• Exact Mass: 832.24
• IUPAC Name: 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine
• SMILES: C1=CC(c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5Sc5ccccc5S6)n4)c3)c2)CC(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=C1
• InChI: InChI=1S/C54H36N6S2/c1-4-16-35(17-5-1)49-55-50(36-18-6-2-7-19-36)57-52(56-49)42-26-13-24-40(33-42)38-22-12-23-39(32-38)41-25-14-27-43(34-41)53-58-51(37-20-8-3-9-21-37)59-54(60-53)44-28-15-31-47-48(44)62-46-30-11-10-29-45(46)61-47/h1-32,34,40H,33H2
• InChIKey: SAAONNQBAKWDLE-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.06
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine (CID 174265256) is 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine is C1=CC(c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5Sc5ccccc5S6)n4)c3)c2)CC(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=C1.

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

The InChIKey is SAAONNQBAKWDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6S2/c1-4-16-35(17-5-1)49-55-50(36-18-6-2-7-19-36)57-52(56-49)42-26-13-24-40(33-42)38-22-12-23-39(32-38)41-25-14-27-43(34-41)53-58-51(37-20-8-3-9-21-37)59-54(60-53)44-28-15-31-47-48(44)62-46-30-11-10-29-45(46)61-47/h1-32,34,40H,33H2.

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

2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine has a molecular weight of 833.06 g/mol, XLogP of 13.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[5-[3-[3-(4-phenyl-6-thianthren-1-yl-1,3,5-triazin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-1,3,5-triazine is sourced from PubChem (CID 174265256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).