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

C68H41N3S — CID 166024858

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

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine (PubChem CID 166024858) has the molecular formula C68H41N3S and a molecular weight of 932.16 g/mol. Its IUPAC name is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
• PubChem CID: 166024858
• Molecular Formula: C68H41N3S
• Molecular Weight: 932.16 g/mol
• Exact Mass: 931.30
• IUPAC Name: 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)cccc21
• InChI: InChI=1S/C68H41N3S/c1-2-16-49-44(14-1)15-11-21-50(49)45-36-40-48(41-37-45)66-69-65(47-38-32-43(33-39-47)42-30-34-46(35-31-42)51-22-12-23-55-54-19-6-10-29-62(54)72-64(51)55)70-67(71-66)57-24-13-28-61-63(57)56-20-5-9-27-60(56)68(61)58-25-7-3-17-52(58)53-18-4-8-26-59(53)68/h1-41H
• InChIKey: FEFYESSYNHLIIF-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.16
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine (CID 166024858) is 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3nc(-c4ccc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)cc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)cccc21.

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

The InChIKey is FEFYESSYNHLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41N3S/c1-2-16-49-44(14-1)15-11-21-50(49)45-36-40-48(41-37-45)66-69-65(47-38-32-43(33-39-47)42-30-34-46(35-31-42)51-22-12-23-55-54-19-6-10-29-62(54)72-64(51)55)70-67(71-66)57-24-13-28-61-63(57)56-20-5-9-27-60(56)68(61)58-25-7-3-17-52(58)53-18-4-8-26-59(53)68/h1-41H.

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

2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine has a molecular weight of 932.16 g/mol, XLogP of 17.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(4-naphthalen-1-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine is sourced from PubChem (CID 166024858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).