4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C45H26N4S — CID 122471136

About 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 122471136) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 122471136
• Molecular Formula: C45H26N4S
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.19
• IUPAC Name: 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cccc34)n2)cc1
• InChI: InChI=1S/C45H26N4S/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)37-22-11-21-36-35-20-9-17-30(41(35)50-42(36)37)29-24-25-32-34-19-10-18-33-31-16-7-8-23-38(31)49(40(33)34)39(32)26-29/h1-26H
• InChIKey: AGYZOHJKFZRGGO-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 122471136) is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cccc34)n2)cc1.

What is the InChIKey of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is AGYZOHJKFZRGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)37-22-11-21-36-35-20-9-17-30(41(35)50-42(36)37)29-24-25-32-34-19-10-18-33-31-16-7-8-23-38(31)49(40(33)34)39(32)26-29/h1-26H.

What are the key properties of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 654.80 g/mol, XLogP of 12.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 122471136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).