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

C42H26N6S — CID 162774904

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,12-diphenyl-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]-4,12-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162774904) has the molecular formula C42H26N6S and a molecular weight of 646.78 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,12-diphenyl-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]-4,12-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162774904
• Molecular Formula: C42H26N6S
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.19
• IUPAC Name: 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,12-diphenyl-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(-c5ccccc5)nc4c3c2)cc1
• InChI: InChI=1S/C42H26N6S/c1-5-13-27(14-6-1)33-25-34-36-37(49-42(34)43-26-33)35(44-38(45-36)29-15-7-2-8-16-29)28-21-23-32(24-22-28)41-47-39(30-17-9-3-10-18-30)46-40(48-41)31-19-11-4-12-20-31/h1-26H
• InChIKey: HYEPTULJJWGACJ-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	10.43
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]-4,12-diphenyl-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]-4,12-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162774904) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,12-diphenyl-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]-4,12-diphenyl-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]-4,12-diphenyl-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(-c5ccccc5)nc4c3c2)cc1.

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

The InChIKey is HYEPTULJJWGACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6S/c1-5-13-27(14-6-1)33-25-34-36-37(49-42(34)43-26-33)35(44-38(45-36)29-15-7-2-8-16-29)28-21-23-32(24-22-28)41-47-39(30-17-9-3-10-18-30)46-40(48-41)31-19-11-4-12-20-31/h1-26H.

What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,12-diphenyl-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]-4,12-diphenyl-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 646.78 g/mol, XLogP of 10.43, 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]-4,12-diphenyl-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 162774904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).