6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C46H28N6S — CID 162775049

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162775049) has the molecular formula C46H28N6S and a molecular weight of 696.84 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162775049
• Molecular Formula: C46H28N6S
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.21
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc(-c2cnc3sc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc(-c5ccc6ccccc6c5)nc4c3c2)cc1
• InChI: InChI=1S/C46H28N6S/c1-4-12-29(13-5-1)37-27-38-40-41(53-46(38)47-28-37)39(48-45(49-40)36-25-20-30-14-10-11-19-35(30)26-36)31-21-23-34(24-22-31)44-51-42(32-15-6-2-7-16-32)50-43(52-44)33-17-8-3-9-18-33/h1-28H
• InChIKey: KXAHCGNWKRRBIQ-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162775049) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2cnc3sc4c(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)nc(-c5ccc6ccccc6c5)nc4c3c2)cc1.

What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is KXAHCGNWKRRBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6S/c1-4-12-29(13-5-1)37-27-38-40-41(53-46(38)47-28-37)39(48-45(49-40)36-25-20-30-14-10-11-19-35(30)26-36)31-21-23-34(24-22-31)44-51-42(32-15-6-2-7-16-32)50-43(52-44)33-17-8-3-9-18-33/h1-28H.

What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 696.84 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-naphthalen-2-yl-12-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162775049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).