2,4-di(dibenzothiophen-1-yl)-6-[1-(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

C58H35N3OS2 — CID 167043815

About 2,4-di(dibenzothiophen-1-yl)-6-[1-(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

2,4-di(dibenzothiophen-1-yl)-6-[1-(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 167043815) has the molecular formula C58H35N3OS2 and a molecular weight of 854.07 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-1-yl)-6-[1-(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: 2,4-di(dibenzothiophen-1-yl)-6-[1-(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: 167043815
• Molecular Formula: C58H35N3OS2
• Molecular Weight: 854.07 g/mol
• Exact Mass: 853.22
• IUPAC Name: 2,4-di(dibenzothiophen-1-yl)-6-[1-(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)-c1cc3ccccc3cc1CCC2c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c2oc3ccccc3c12
• InChI: InChI=1S/C58H35N3OS2/c1-2-14-34-32-46-35(31-33(34)13-1)27-28-38(36-15-3-4-16-37(36)46)39-29-30-45(55-54(39)40-17-5-8-22-47(40)62-55)58-60-56(43-20-11-25-50-52(43)41-18-6-9-23-48(41)63-50)59-57(61-58)44-21-12-26-51-53(44)42-19-7-10-24-49(42)64-51/h1-26,29-32,38H,27-28H2
• InChIKey: GSVAUABTQPRRDW-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.07
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-1-yl)-6-[1-(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 2,4-di(dibenzothiophen-1-yl)-6-[1-(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 167043815) is 2,4-di(dibenzothiophen-1-yl)-6-[1-(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 2,4-di(dibenzothiophen-1-yl)-6-[1-(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 2,4-di(dibenzothiophen-1-yl)-6-[1-(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)-c1cc3ccccc3cc1CCC2c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-c3cccc4sc5ccccc5c34)n2)c2oc3ccccc3c12.

What is the InChIKey of 2,4-di(dibenzothiophen-1-yl)-6-[1-(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 GSVAUABTQPRRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3OS2/c1-2-14-34-32-46-35(31-33(34)13-1)27-28-38(36-15-3-4-16-37(36)46)39-29-30-45(55-54(39)40-17-5-8-22-47(40)62-55)58-60-56(43-20-11-25-50-52(43)41-18-6-9-23-48(41)63-50)59-57(61-58)44-21-12-26-51-53(44)42-19-7-10-24-49(42)64-51/h1-26,29-32,38H,27-28H2.

What are the key properties of 2,4-di(dibenzothiophen-1-yl)-6-[1-(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?

2,4-di(dibenzothiophen-1-yl)-6-[1-(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 854.07 g/mol, XLogP of 16.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzothiophen-1-yl)-6-[1-(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 167043815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).