5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C56H43NS — CID 170294602

About 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170294602) has the molecular formula C56H43NS and a molecular weight of 762.03 g/mol. Its IUPAC name is 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• PubChem CID: 170294602
• Molecular Formula: C56H43NS
• Molecular Weight: 762.03 g/mol
• Exact Mass: 761.31
• IUPAC Name: 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
• SMILES: CC(C)(C)c1ccc(-c2ccccc2)c(N(c2ccccc2-c2cccc3c2sc2ccccc23)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)c1
• InChI: InChI=1S/C56H43NS/c1-56(2,3)41-35-36-42(38-19-6-4-7-20-38)52(37-41)57(51-33-14-11-26-45(51)48-30-18-31-49-46-27-12-15-34-53(46)58-55(48)49)50-32-13-10-25-44(50)47-29-17-24-40-23-16-28-43(54(40)47)39-21-8-5-9-22-39/h4-37H,1-3H3
• InChIKey: ORBTZBFVJFMJBH-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.03
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The IUPAC name of 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170294602) is 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

What is the SMILES notation for 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The canonical SMILES for 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC(C)(C)c1ccc(-c2ccccc2)c(N(c2ccccc2-c2cccc3c2sc2ccccc23)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)c1.

What is the InChIKey of 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

The InChIKey is ORBTZBFVJFMJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43NS/c1-56(2,3)41-35-36-42(38-19-6-4-7-20-38)52(37-41)57(51-33-14-11-26-45(51)48-30-18-31-49-46-27-12-15-34-53(46)58-55(48)49)50-32-13-10-25-44(50)47-29-17-24-40-23-16-28-43(54(40)47)39-21-8-5-9-22-39/h4-37H,1-3H3.

What are the key properties of 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?

5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 762.03 g/mol, XLogP of 16.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-(2-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170294602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).