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

C64H37N3OS — CID 166003018

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

2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166003018) has the molecular formula C64H37N3OS and a molecular weight of 896.09 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166003018
• Molecular Formula: C64H37N3OS
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.27
• IUPAC Name: 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc5oc6ccc(-c7ccc8c(c7)-c7ccccc7C87c8ccccc8-c8ccccc87)cc6c45)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1
• InChI: InChI=1S/C64H37N3OS/c1-2-15-38(16-3-1)39-17-12-18-42(35-39)61-65-62(67-63(66-61)48-24-14-30-58-60(48)46-22-7-11-29-57(46)69-58)47-23-13-28-56-59(47)50-37-41(32-34-55(50)68-56)40-31-33-54-49(36-40)45-21-6-10-27-53(45)64(54)51-25-8-4-19-43(51)44-20-5-9-26-52(44)64/h1-37H
• InChIKey: STBJLKBMWSCCSB-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine (CID 166003018) is 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4cccc5oc6ccc(-c7ccc8c(c7)-c7ccccc7C87c8ccccc8-c8ccccc87)cc6c45)nc(-c4cccc5sc6ccccc6c45)n3)c2)cc1.

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

The InChIKey is STBJLKBMWSCCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N3OS/c1-2-15-38(16-3-1)39-17-12-18-42(35-39)61-65-62(67-63(66-61)48-24-14-30-58-60(48)46-22-7-11-29-57(46)69-58)47-23-13-28-56-59(47)50-37-41(32-34-55(50)68-56)40-31-33-54-49(36-40)45-21-6-10-27-53(45)64(54)51-25-8-4-19-43(51)44-20-5-9-26-52(44)64/h1-37H.

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

2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 896.09 g/mol, XLogP of 16.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-1-yl-4-(3-phenylphenyl)-6-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166003018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).