N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline

C58H40N2S2 — CID 59720610

About N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline

N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline (PubChem CID 59720610) has the molecular formula C58H40N2S2 and a molecular weight of 829.11 g/mol. Its IUPAC name is N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
• PubChem CID: 59720610
• Molecular Formula: C58H40N2S2
• Molecular Weight: 829.11 g/mol
• Exact Mass: 828.26
• IUPAC Name: N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
• SMILES: c1ccc(N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6cc7ccccc7s6)cc5)cc4)cc3)cc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1
• InChI: InChI=1S/C58H40N2S2/c1-3-13-49(14-4-1)59(53-35-27-45(28-36-53)57-39-47-11-7-9-17-55(47)61-57)51-31-23-43(24-32-51)41-19-21-42(22-20-41)44-25-33-52(34-26-44)60(50-15-5-2-6-16-50)54-37-29-46(30-38-54)58-40-48-12-8-10-18-56(48)62-58/h1-40H
• InChIKey: KOQLQUJDFBNWJL-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.11
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The IUPAC name of N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline (CID 59720610) is N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline.

What is the SMILES notation for N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The canonical SMILES for N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccc(-c6cc7ccccc7s6)cc5)cc4)cc3)cc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1.

What is the InChIKey of N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

The InChIKey is KOQLQUJDFBNWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2S2/c1-3-13-49(14-4-1)59(53-35-27-45(28-36-53)57-39-47-11-7-9-17-55(47)61-57)51-31-23-43(24-32-51)41-19-21-42(22-20-41)44-25-33-52(34-26-44)60(50-15-5-2-6-16-50)54-37-29-46(30-38-54)58-40-48-12-8-10-18-56(48)62-58/h1-40H.

What are the key properties of N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline?

N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline has a molecular weight of 829.11 g/mol, XLogP of 17.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 59720610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).