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

C40H24N6S — CID 162774710

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162774710) has the molecular formula C40H24N6S and a molecular weight of 620.74 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-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: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162774710
• Molecular Formula: C40H24N6S
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.18
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cnc5sc6c(-c7ccc8ccccc8c7)ncnc6c5c4)cc3)n2)cc1
• InChI: InChI=1S/C40H24N6S/c1-3-10-27(11-4-1)37-44-38(28-12-5-2-6-13-28)46-39(45-37)29-18-15-26(16-19-29)32-22-33-35-36(47-40(33)41-23-32)34(42-24-43-35)31-20-17-25-9-7-8-14-30(25)21-31/h1-24H
• InChIKey: DLFKXOXJTAXFDJ-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162774710) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-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 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cnc5sc6c(-c7ccc8ccccc8c7)ncnc6c5c4)cc3)n2)cc1.

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

The InChIKey is DLFKXOXJTAXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6S/c1-3-10-27(11-4-1)37-44-38(28-12-5-2-6-13-28)46-39(45-37)29-18-15-26(16-19-29)32-22-33-35-36(47-40(33)41-23-32)34(42-24-43-35)31-20-17-25-9-7-8-14-30(25)21-31/h1-24H.

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

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-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 620.74 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-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 162774710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).