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

C70H39N3O2S — CID 156734860

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

2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 156734860) has the molecular formula C70H39N3O2S and a molecular weight of 986.17 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 156734860
• Molecular Formula: C70H39N3O2S
• Molecular Weight: 986.17 g/mol
• Exact Mass: 985.28
• IUPAC Name: 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3oc4cccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7oc8ccccc8c67)n5)c4c3c2)c1
• InChI: InChI=1S/C70H39N3O2S/c1-6-23-55-45(16-1)46-17-2-7-24-56(46)70(55)57-25-8-3-18-47(57)53-37-42(31-34-58(53)70)40-14-11-15-41(36-40)43-32-35-60-54(38-43)66-52(22-13-28-62(66)75-60)69-72-67(44-30-33-49-48-19-5-10-29-63(48)76-64(49)39-44)71-68(73-69)51-21-12-27-61-65(51)50-20-4-9-26-59(50)74-61/h1-39H
• InChIKey: WTVKOZXKRDKKMR-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.17
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 156734860) is 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3-c3ccccc32)cc(-c2ccc3oc4cccc(-c5nc(-c6ccc7c(c6)sc6ccccc67)nc(-c6cccc7oc8ccccc8c67)n5)c4c3c2)c1.

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

The InChIKey is WTVKOZXKRDKKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H39N3O2S/c1-6-23-55-45(16-1)46-17-2-7-24-56(46)70(55)57-25-8-3-18-47(57)53-37-42(31-34-58(53)70)40-14-11-15-41(36-40)43-32-35-60-54(38-43)66-52(22-13-28-62(66)75-60)69-72-67(44-30-33-49-48-19-5-10-29-63(48)76-64(49)39-44)71-68(73-69)51-21-12-27-61-65(51)50-20-4-9-26-59(50)74-61/h1-39H.

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

2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 986.17 g/mol, XLogP of 18.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-dibenzothiophen-3-yl-6-[8-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 156734860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).