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

C70H41N3OS — CID 153369774

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

2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 153369774) has the molecular formula C70H41N3OS and a molecular weight of 972.18 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 153369774
• Molecular Formula: C70H41N3OS
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.30
• IUPAC Name: 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7ccc(-c8cccc9c8C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7)cc6c45)n3)cc2)cc1
• InChI: InChI=1S/C70H41N3OS/c1-2-14-42(15-3-1)43-30-34-46(35-31-43)67-71-68(48-37-39-64-56(41-48)53-19-7-11-27-63(53)75-64)73-69(72-67)55-22-13-26-62-65(55)57-40-47(36-38-61(57)74-62)44-28-32-45(33-29-44)49-20-12-21-54-52-18-6-10-25-60(52)70(66(49)54)58-23-8-4-16-50(58)51-17-5-9-24-59(51)70/h1-41H
• InChIKey: KLLNNIRVZAXZPM-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 153369774) is 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5sc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7ccc(-c8cccc9c8C8(c%10ccccc%10-c%10ccccc%108)c8ccccc8-9)cc7)cc6c45)n3)cc2)cc1.

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

The InChIKey is KLLNNIRVZAXZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N3OS/c1-2-14-42(15-3-1)43-30-34-46(35-31-43)67-71-68(48-37-39-64-56(41-48)53-19-7-11-27-63(53)75-64)73-69(72-67)55-22-13-26-62-65(55)57-40-47(36-38-61(57)74-62)44-28-32-45(33-29-44)49-20-12-21-54-52-18-6-10-25-60(52)70(66(49)54)58-23-8-4-16-50(58)51-17-5-9-24-59(51)70/h1-41H.

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

2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 972.18 g/mol, XLogP of 18.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-4-(4-phenylphenyl)-6-[8-[4-(9,9'-spirobi[fluorene]-1'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 153369774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).