2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine

C56H35N3OS — CID 166700130

About 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine

2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine (PubChem CID 166700130) has the molecular formula C56H35N3OS and a molecular weight of 797.98 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
• PubChem CID: 166700130
• Molecular Formula: C56H35N3OS
• Molecular Weight: 797.98 g/mol
• Exact Mass: 797.25
• IUPAC Name: 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1cc3ccccc3cc1CCC2c1ccc2c(oc3ccccc32)c1-c1nc(-c2ccc3c(c2)sc2ccccc23)nc(-c2cccc3ccccc23)n1
• InChI: InChI=1S/C56H35N3OS/c1-2-14-35-31-48-36(30-34(35)13-1)24-26-41(39-17-5-6-18-40(39)48)45-28-29-46-42-19-7-9-22-49(42)60-53(46)52(45)56-58-54(37-25-27-44-43-20-8-10-23-50(43)61-51(44)32-37)57-55(59-56)47-21-11-15-33-12-3-4-16-38(33)47/h1-23,25,27-32,41H,24,26H2
• InChIKey: WOFXYLFCGIMGDK-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.98
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine (CID 166700130) is 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine is c1ccc2c(c1)-c1cc3ccccc3cc1CCC2c1ccc2c(oc3ccccc32)c1-c1nc(-c2ccc3c(c2)sc2ccccc23)nc(-c2cccc3ccccc23)n1.

What is the InChIKey of 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?

The InChIKey is WOFXYLFCGIMGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3OS/c1-2-14-35-31-48-36(30-34(35)13-1)24-26-41(39-17-5-6-18-40(39)48)45-28-29-46-42-19-7-9-22-49(42)60-53(46)52(45)56-58-54(37-25-27-44-43-20-8-10-23-50(43)61-51(44)32-37)57-55(59-56)47-21-11-15-33-12-3-4-16-38(33)47/h1-23,25,27-32,41H,24,26H2.

What are the key properties of 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?

2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine has a molecular weight of 797.98 g/mol, XLogP of 15.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-3-yl-4-naphthalen-1-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine is sourced from PubChem (CID 166700130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).