4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline

C51H35N3S2 — CID 176651579

About 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline

4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline (PubChem CID 176651579) has the molecular formula C51H35N3S2 and a molecular weight of 754.00 g/mol. Its IUPAC name is 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
• PubChem CID: 176651579
• Molecular Formula: C51H35N3S2
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.23
• IUPAC Name: 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline
• SMILES: c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1
• InChI: InChI=1S/C51H35N3S2/c1-3-12-41(13-4-1)53(45-31-23-38(24-32-45)50-35-40-11-7-9-17-48(40)55-50)43-27-19-36(20-28-43)37-21-29-44(30-22-37)54(42-14-5-2-6-15-42)46-33-25-39(26-34-46)51-52-47-16-8-10-18-49(47)56-51/h1-35H
• InChIKey: YMESVATZKUTTPS-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 19.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline?

The IUPAC name of 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline (CID 176651579) is 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline.

What is the SMILES notation for 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline?

The canonical SMILES for 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc(-c5nc6ccccc6s5)cc4)cc3)cc2)c2ccc(-c3cc4ccccc4s3)cc2)cc1.

What is the InChIKey of 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline?

The InChIKey is YMESVATZKUTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3S2/c1-3-12-41(13-4-1)53(45-31-23-38(24-32-45)50-35-40-11-7-9-17-48(40)55-50)43-27-19-36(20-28-43)37-21-29-44(30-22-37)54(42-14-5-2-6-15-42)46-33-25-39(26-34-46)51-52-47-16-8-10-18-49(47)56-51/h1-35H.

What are the key properties of 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline?

4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline has a molecular weight of 754.00 g/mol, XLogP of 15.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino)phenyl]-N-[4-(1-benzothiophen-2-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 176651579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).