2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C67H46N6S — CID 123724746

About 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 123724746) has the molecular formula C67H46N6S and a molecular weight of 967.21 g/mol. Its IUPAC name is 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 123724746
• Molecular Formula: C67H46N6S
• Molecular Weight: 967.21 g/mol
• Exact Mass: 966.35
• IUPAC Name: 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4cccc(C5(c6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6)c6ccccc6Sc6ccccc65)c4)c3)N2)cc1
• InChI: InChI=1S/C67H46N6S/c1-5-21-45(22-6-1)61-68-62(46-23-7-2-8-24-46)71-65(70-61)53-33-17-29-49(41-53)51-31-19-35-55(43-51)67(57-37-13-15-39-59(57)74-60-40-16-14-38-58(60)67)56-36-20-32-52(44-56)50-30-18-34-54(42-50)66-72-63(47-25-9-3-10-26-47)69-64(73-66)48-27-11-4-12-28-48/h1-44,61H,(H,68,70,71)
• InChIKey: VLADDVGVNAVKPC-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.21
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 123724746) is 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(C2=NC(c3ccccc3)N=C(c3cccc(-c4cccc(C5(c6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6)c6ccccc6Sc6ccccc65)c4)c3)N2)cc1.

What is the InChIKey of 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is VLADDVGVNAVKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N6S/c1-5-21-45(22-6-1)61-68-62(46-23-7-2-8-24-46)71-65(70-61)53-33-17-29-49(41-53)51-31-19-35-55(43-51)67(57-37-13-15-39-59(57)74-60-40-16-14-38-58(60)67)56-36-20-32-52(44-56)50-30-18-34-54(42-50)66-72-63(47-25-9-3-10-26-47)69-64(73-66)48-27-11-4-12-28-48/h1-44,61H,(H,68,70,71).

What are the key properties of 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 967.21 g/mol, XLogP of 15.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[9-[3-[3-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 123724746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).