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

C70H39N3OS2 — CID 153369265

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

2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 153369265) 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-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 153369265
• Molecular Formula: C70H39N3OS2
• Molecular Weight: 1002.24 g/mol
• Exact Mass: 1001.25
• IUPAC Name: 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8cccc9sc%10ccccc%10c89)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)ccc21
• InChI: InChI=1S/C70H39N3OS2/c1-6-22-54-44(14-1)45-15-2-7-23-55(45)70(54)56-24-8-3-16-46(56)52-38-42(34-36-57(52)70)40-30-32-41(33-31-40)43-35-37-58-53(39-43)64-49(19-11-25-59(64)74-58)67-71-68(50-20-12-28-62-65(50)47-17-4-9-26-60(47)75-62)73-69(72-67)51-21-13-29-63-66(51)48-18-5-10-27-61(48)76-63/h1-39H
• InChIKey: XJMDKXVUVAPPQO-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-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 153369265) is 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8cccc9sc%10ccccc%10c89)nc(-c8cccc9sc%10ccccc%10c89)n7)c6c5c4)cc3)ccc21.

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

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

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

2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9'-spirobi[fluorene]-3-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-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 153369265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).