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

C64H53NS — CID 170296566

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 170296566) 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-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine
• PubChem CID: 170296566
• 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-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine
• SMILES: CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cc(-c5cccc6ccccc56)ccc4-c4ccccc4)c4cccc5sc6ccccc6c45)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C64H53NS/c1-63(2,3)47-38-46(39-48(41-47)64(4,5)6)52-30-17-24-44-25-18-31-54(61(44)52)53-27-12-14-32-56(53)65(57-33-19-35-60-62(57)55-28-13-15-34-59(55)66-60)58-40-45(36-37-51(58)43-20-8-7-9-21-43)50-29-16-23-42-22-10-11-26-49(42)50/h7-41H,1-6H3
• InChIKey: PBVJHRAZMOQOQF-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-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine?

The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine (CID 170296566) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine.

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

The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine is CC(C)(C)c1cc(-c2cccc3cccc(-c4ccccc4N(c4cc(-c5cccc6ccccc56)ccc4-c4ccccc4)c4cccc5sc6ccccc6c45)c23)cc(C(C)(C)C)c1.

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

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

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

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-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-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 170296566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).