N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine

C68H49N3S — CID 58729740

About N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine

N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine (PubChem CID 58729740) has the molecular formula C68H49N3S and a molecular weight of 940.23 g/mol. Its IUPAC name is N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• PubChem CID: 58729740
• Molecular Formula: C68H49N3S
• Molecular Weight: 940.23 g/mol
• Exact Mass: 939.36
• IUPAC Name: N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
• SMILES: c1ccc(N(c2ccc(Sc3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C68H49N3S/c1-4-20-56(21-5-1)69(60-42-46-63(47-43-60)72-64-48-44-62(45-49-64)71(58-24-8-3-9-25-58)68-29-15-19-55-17-11-13-27-66(55)68)59-38-34-52(35-39-59)50-30-32-51(33-31-50)53-36-40-61(41-37-53)70(57-22-6-2-7-23-57)67-28-14-18-54-16-10-12-26-65(54)67/h1-49H
• InChIKey: ABTDHRAUEXEFRK-UHFFFAOYSA-N
• XLogP: 19.89
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.23
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The IUPAC name of N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine (CID 58729740) is N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine.

What is the SMILES notation for N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The canonical SMILES for N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine is c1ccc(N(c2ccc(Sc3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4)cc3)cc2)cc1.

What is the InChIKey of N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

The InChIKey is ABTDHRAUEXEFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N3S/c1-4-20-56(21-5-1)69(60-42-46-63(47-43-60)72-64-48-44-62(45-49-64)71(58-24-8-3-9-25-58)68-29-15-19-55-17-11-13-27-66(55)68)59-38-34-52(35-39-59)50-30-32-51(33-31-50)53-36-40-61(41-37-53)70(57-22-6-2-7-23-57)67-28-14-18-54-16-10-12-26-65(54)67/h1-49H.

What are the key properties of N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine?

N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine has a molecular weight of 940.23 g/mol, XLogP of 19.89, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]sulfanylphenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine is sourced from PubChem (CID 58729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).