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

C66H55NS — CID 170296596

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

N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline (PubChem CID 170296596) has the molecular formula C66H55NS and a molecular weight of 894.24 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline
• PubChem CID: 170296596
• Molecular Formula: C66H55NS
• Molecular Weight: 894.24 g/mol
• Exact Mass: 893.41
• IUPAC Name: N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6sc7ccccc7c56)c4)c4ccccc4-c4ccc(-c5ccccc5)cc4)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H55NS/c1-65(2,3)50-40-49(41-51(43-50)66(4,5)6)55-29-17-22-47-23-18-31-57(63(47)55)56-27-11-14-33-60(56)67(59-32-13-10-26-53(59)46-38-36-45(37-39-46)44-20-8-7-9-21-44)52-25-16-24-48(42-52)54-30-19-35-62-64(54)58-28-12-15-34-61(58)68-62/h7-43H,1-6H3
• InChIKey: MSNVYQLCQTVGJM-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.24
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline (CID 170296596) is N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline.

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

The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6sc7ccccc7c56)c4)c4ccccc4-c4ccc(-c5ccccc5)cc4)c23)cc(C(C)(C)C)c1.

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

The InChIKey is MSNVYQLCQTVGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55NS/c1-65(2,3)50-40-49(41-51(43-50)66(4,5)6)55-29-17-22-47-23-18-31-57(63(47)55)56-27-11-14-33-60(56)67(59-32-13-10-26-53(59)46-38-36-45(37-39-46)44-20-8-7-9-21-44)52-25-16-24-48(42-52)54-30-19-35-62-64(54)58-28-12-15-34-61(58)68-62/h7-43H,1-6H3.

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

N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline has a molecular weight of 894.24 g/mol, XLogP of 19.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzothiophen-1-ylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 170296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).