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

C64H53NS — CID 170302040

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

N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline (PubChem CID 170302040) has the molecular formula C64H53NS and a molecular weight of 868.20 g/mol. Its IUPAC name is N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline
• PubChem CID: 170302040
• Molecular Formula: C64H53NS
• Molecular Weight: 868.20 g/mol
• Exact Mass: 867.39
• IUPAC Name: N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4ccccc4-c4cccc5c4sc4ccccc45)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H53NS/c1-63(2,3)46-38-45(39-47(41-46)64(4,5)6)51-31-17-22-43-23-18-32-55(61(43)51)52-27-9-12-35-58(52)65(48-25-15-24-44(40-48)50-30-16-21-42-20-7-8-26-49(42)50)59-36-13-10-28-53(59)56-33-19-34-57-54-29-11-14-37-60(54)66-62(56)57/h7-41H,1-6H3
• InChIKey: QJDYWVPUDGVMCA-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.20
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline (CID 170302040) is N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline.

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

The canonical SMILES for N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cccc(-c5cccc6ccccc56)c4)c4ccccc4-c4cccc5c4sc4ccccc45)c23)cc(C(C)(C)C)c1.

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

The InChIKey is QJDYWVPUDGVMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H53NS/c1-63(2,3)46-38-45(39-47(41-46)64(4,5)6)51-31-17-22-43-23-18-32-55(61(43)51)52-27-9-12-35-58(52)65(48-25-15-24-44(40-48)50-30-16-21-42-20-7-8-26-49(42)50)59-36-13-10-28-53(59)56-33-19-34-57-54-29-11-14-37-60(54)66-62(56)57/h7-41H,1-6H3.

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

N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline has a molecular weight of 868.20 g/mol, XLogP of 19.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-dibenzothiophen-4-ylphenyl)-2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 170302040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).