2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

C70H39N3OS2 — CID 156734762

About 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 156734762) has the molecular formula C70H39N3OS2 and a molecular weight of 1002.24 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 156734762
• Molecular Formula: C70H39N3OS2
• Molecular Weight: 1002.24 g/mol
• Exact Mass: 1001.25
• IUPAC Name: 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3oc4cccc(-c5nc(-c6cccc7sc8ccccc8c67)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)c1
• InChI: InChI=1S/C70H39N3OS2/c1-6-25-54-44(17-1)45-18-2-7-26-55(45)70(54)56-27-8-3-19-46(56)47-35-33-43(39-57(47)70)41-16-11-15-40(37-41)42-34-36-58-53(38-42)64-50(22-12-28-59(64)74-58)67-71-68(51-23-13-31-62-65(51)48-20-4-9-29-60(48)75-62)73-69(72-67)52-24-14-32-63-66(52)49-21-5-10-30-61(49)76-63/h1-39H
• InChIKey: VKGMHQHAAVTJAW-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.24
LogP ≤ 5	19.19
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-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 156734762) is 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1cc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)cc(-c2ccc3oc4cccc(-c5nc(-c6cccc7sc8ccccc8c67)nc(-c6cccc7sc8ccccc8c67)n5)c4c3c2)c1.

What is the InChIKey of 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is VKGMHQHAAVTJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H39N3OS2/c1-6-25-54-44(17-1)45-18-2-7-26-55(45)70(54)56-27-8-3-19-46(56)47-35-33-43(39-57(47)70)41-16-11-15-40(37-41)42-34-36-58-53(38-42)64-50(22-12-28-59(64)74-58)67-71-68(51-23-13-31-62-65(51)48-20-4-9-29-60(48)75-62)73-69(72-67)52-24-14-32-63-66(52)49-21-5-10-30-61(49)76-63/h1-39H.

What are the key properties of 2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 1002.24 g/mol, XLogP of 19.19, 5 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-[8-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 156734762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).