N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline

C54H38N4S3 — CID 102516014

About N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline

N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline (PubChem CID 102516014) has the molecular formula C54H38N4S3 and a molecular weight of 839.13 g/mol. Its IUPAC name is N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline
• PubChem CID: 102516014
• Molecular Formula: C54H38N4S3
• Molecular Weight: 839.13 g/mol
• Exact Mass: 838.23
• IUPAC Name: N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline
• SMILES: C(=C/c1ccc(-c2ccc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3nsnc23)s1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C54H38N4S3/c1-5-13-41(14-6-1)57(42-15-7-2-8-16-42)45-27-21-39(22-28-45)25-31-47-33-37-51(59-47)49-35-36-50(54-53(49)55-61-56-54)52-38-34-48(60-52)32-26-40-23-29-46(30-24-40)58(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1-38H/b31-25+,32-26+
• InChIKey: YIEKUEGEKMRXGY-YESHOFFLSA-N
• XLogP: 16.43
• TPSA: 32.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.13
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline?

The IUPAC name of N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline (CID 102516014) is N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline?

The canonical SMILES for N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline is C(=C/c1ccc(-c2ccc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3nsnc23)s1)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline?

The InChIKey is YIEKUEGEKMRXGY-YESHOFFLSA-N. The full InChI is InChI=1S/C54H38N4S3/c1-5-13-41(14-6-1)57(42-15-7-2-8-16-42)45-27-21-39(22-28-45)25-31-47-33-37-51(59-47)49-35-36-50(54-53(49)55-61-56-54)52-38-34-48(60-52)32-26-40-23-29-46(30-24-40)58(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1-38H/b31-25+,32-26+.

What are the key properties of N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline?

N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline has a molecular weight of 839.13 g/mol, XLogP of 16.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline is sourced from PubChem (CID 102516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).