4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline

C58H37FN4S5 — CID 102342254

IUPAC4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline
SMILESFc1cc(-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)c2nsnc2c1-c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C58H37FN4S5/c59-47-37-46(50-31-34-53(66-50)51-32-29-48(64-51)38-21-25-44(26-22-38)62(40-13-5-1-6-14-40)41-15-7-2-8-16-41)57-58(61-68-60-57)56(47)55-36-35-54(67-55)52-33-30-49(65-52)39-23-27-45(28-24-39)63(42-17-9-3-10-18-42)43-19-11-4-12-20-43/h1-37H
InChIKeyCJIGDYAUDRYGGC-UHFFFAOYSA-N
MW969.30 g/mol
LogP19.02
Rot. Bonds12

About 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline

4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline (PubChem CID 102342254) has the molecular formula C58H37FN4S5 and a molecular weight of 969.30 g/mol. Its IUPAC name is 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline
PubChem CID102342254
Molecular FormulaC58H37FN4S5
Molecular Weight969.30 g/mol
Exact Mass968.16
IUPAC Name4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline
SMILESFc1cc(-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)c2nsnc2c1-c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C58H37FN4S5/c59-47-37-46(50-31-34-53(66-50)51-32-29-48(64-51)38-21-25-44(26-22-38)62(40-13-5-1-6-14-40)41-15-7-2-8-16-41)57-58(61-68-60-57)56(47)55-36-35-54(67-55)52-33-30-49(65-52)39-23-27-45(28-24-39)63(42-17-9-3-10-18-42)43-19-11-4-12-20-43/h1-37H
InChIKeyCJIGDYAUDRYGGC-UHFFFAOYSA-N
XLogP19.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.30
LogP ≤ 519.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline (CID 102342254) is 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline is Fc1cc(-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)c2nsnc2c1-c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is CJIGDYAUDRYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37FN4S5/c59-47-37-46(50-31-34-53(66-50)51-32-29-48(64-51)38-21-25-44(26-22-38)62(40-13-5-1-6-14-40)41-15-7-2-8-16-41)57-58(61-68-60-57)56(47)55-36-35-54(67-55)52-33-30-49(65-52)39-23-27-45(28-24-39)63(42-17-9-3-10-18-42)43-19-11-4-12-20-43/h1-37H.
What are the key properties of 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline?
4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 969.30 g/mol, XLogP of 19.02, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-fluoro-4-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 102342254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).