2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine

C54H36N6S — CID 130439927

About 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 130439927) has the molecular formula C54H36N6S and a molecular weight of 800.99 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 130439927
• Molecular Formula: C54H36N6S
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.27
• IUPAC Name: 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: C1=CCCC(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5sc6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)cc6c5c4)c3)n2)=C1
• InChI: InChI=1S/C54H36N6S/c1-5-15-35(16-6-1)49-55-50(36-17-7-2-8-18-36)58-53(57-49)43-25-13-23-39(31-43)41-27-29-47-45(33-41)46-34-42(28-30-48(46)61-47)40-24-14-26-44(32-40)54-59-51(37-19-9-3-10-20-37)56-52(60-54)38-21-11-4-12-22-38/h1-11,13-21,23-34H,12,22H2
• InChIKey: NSIKVFDXGMDFMZ-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 130439927) is 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine is C1=CCCC(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5sc6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)cc6c5c4)c3)n2)=C1.

What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is NSIKVFDXGMDFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6S/c1-5-15-35(16-6-1)49-55-50(36-17-7-2-8-18-36)58-53(57-49)43-25-13-23-39(31-43)41-27-29-47-45(33-41)46-34-42(28-30-48(46)61-47)40-24-14-26-44(32-40)54-59-51(37-19-9-3-10-20-37)56-52(60-54)38-21-11-4-12-22-38/h1-11,13-21,23-34H,12,22H2.

What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 800.99 g/mol, XLogP of 13.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 130439927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).