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

C64H53NS — CID 170301701

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 170301701) has the molecular formula C64H53NS and a molecular weight of 868.20 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
• PubChem CID: 170301701
• Molecular Formula: C64H53NS
• Molecular Weight: 868.20 g/mol
• Exact Mass: 867.39
• IUPAC Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4cccc5cccc(-c6ccccc6)c45)c4cccc5c4sc4ccccc45)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H53NS/c1-63(2,3)46-39-45(40-47(41-46)64(4,5)6)49-31-17-24-44-26-19-33-54(61(44)49)51-28-11-14-36-57(51)65(58-37-20-34-55-52-29-12-15-38-59(52)66-62(55)58)56-35-13-10-27-50(56)53-32-18-25-43-23-16-30-48(60(43)53)42-21-8-7-9-22-42/h7-41H,1-6H3
• InChIKey: SHXYMRBFMMOPOG-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-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine (CID 170301701) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine.

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

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4ccccc4-c4cccc5cccc(-c6ccccc6)c45)c4cccc5c4sc4ccccc45)c23)cc(C(C)(C)C)c1.

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

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

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine 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-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 170301701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).