N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline

C70H57NS — CID 170301774

About N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline

N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline (PubChem CID 170301774) has the molecular formula C70H57NS and a molecular weight of 944.30 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
• PubChem CID: 170301774
• Molecular Formula: C70H57NS
• Molecular Weight: 944.30 g/mol
• Exact Mass: 943.42
• IUPAC Name: N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc(-c6cccc7ccccc67)cc5)cc4)c4ccc(-c5cccc6sc7ccccc7c56)cc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H57NS/c1-69(2,3)53-43-52(44-54(45-53)70(4,5)6)60-25-14-19-51-20-15-27-62(67(51)60)61-22-9-11-28-64(61)71(56-41-37-50(38-42-56)59-26-16-30-66-68(59)63-23-10-12-29-65(63)72-66)55-39-35-47(36-40-55)46-31-33-49(34-32-46)58-24-13-18-48-17-7-8-21-57(48)58/h7-45H,1-6H3
• InChIKey: YZWDYQNHNGKVLQ-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.30
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline?

The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline (CID 170301774) is N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline.

What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline?

The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc(-c6cccc7ccccc67)cc5)cc4)c4ccc(-c5cccc6sc7ccccc7c56)cc4)c23)cc(C(C)(C)C)c1.

What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline?

The InChIKey is YZWDYQNHNGKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H57NS/c1-69(2,3)53-43-52(44-54(45-53)70(4,5)6)60-25-14-19-51-20-15-27-62(67(51)60)61-22-9-11-28-64(61)71(56-41-37-50(38-42-56)59-26-16-30-66-68(59)63-23-10-12-29-65(63)72-66)55-39-35-47(36-40-55)46-31-33-49(34-32-46)58-24-13-18-48-17-7-8-21-57(48)58/h7-45H,1-6H3.

What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline?

N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline has a molecular weight of 944.30 g/mol, XLogP of 20.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-1-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline is sourced from PubChem (CID 170301774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).