6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene

C41H24N4S — CID 158439358

About 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene (PubChem CID 158439358) has the molecular formula C41H24N4S and a molecular weight of 604.74 g/mol. Its IUPAC name is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene.

Molecular Properties

• Compound Name: 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
• PubChem CID: 158439358
• Molecular Formula: C41H24N4S
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.17
• IUPAC Name: 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-n3c4cccc5c4c4c6c(cccc6ccc43)S5)n2)cc1
• InChI: InChI=1S/C41H24N4S/c1-3-11-26(12-4-1)39-42-40(27-13-5-2-6-14-27)44-41(43-39)30-23-28-15-7-8-16-29(28)24-33(30)45-31-18-10-20-35-37(31)38-32(45)22-21-25-17-9-19-34(46-35)36(25)38/h1-24H
• InChIKey: PFBZEPYGSKLSCI-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

The IUPAC name of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene (CID 158439358) is 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene.

What is the SMILES notation for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

The canonical SMILES for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4ccccc4cc3-n3c4cccc5c4c4c6c(cccc6ccc43)S5)n2)cc1.

What is the InChIKey of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

The InChIKey is PFBZEPYGSKLSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4S/c1-3-11-26(12-4-1)39-42-40(27-13-5-2-6-14-27)44-41(43-39)30-23-28-15-7-8-16-29(28)24-33(30)45-31-18-10-20-35-37(31)38-32(45)22-21-25-17-9-19-34(46-35)36(25)38/h1-24H.

What are the key properties of 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene?

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene has a molecular weight of 604.74 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-18-thia-6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1,3,5(17),7(16),8,10(15),11,13-octaene is sourced from PubChem (CID 158439358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).