4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline

C58H39F6N3OS3 — CID 102144166

IUPAC4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccc(OCc4ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6nsnc56)cc4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C58H39F6N3OS3/c1-35-48(32-50(69-35)40-12-6-3-7-13-40)52-53(57(61,62)58(63,64)56(52,59)60)49-33-51(70-36(49)2)41-24-28-45(29-25-41)68-34-37-18-20-38(21-19-37)46-30-31-47(55-54(46)65-71-66-55)39-22-26-44(27-23-39)67(42-14-8-4-9-15-42)43-16-10-5-11-17-43/h3-33H,34H2,1-2H3
InChIKeyBFZIRRBUAGUHKX-UHFFFAOYSA-N
MW1004.16 g/mol
LogP17.98
Rot. Bonds12

About 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline

4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline (PubChem CID 102144166) has the molecular formula C58H39F6N3OS3 and a molecular weight of 1004.16 g/mol. Its IUPAC name is 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline
PubChem CID102144166
Molecular FormulaC58H39F6N3OS3
Molecular Weight1004.16 g/mol
Exact Mass1003.22
IUPAC Name4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccc(OCc4ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6nsnc56)cc4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C58H39F6N3OS3/c1-35-48(32-50(69-35)40-12-6-3-7-13-40)52-53(57(61,62)58(63,64)56(52,59)60)49-33-51(70-36(49)2)41-24-28-45(29-25-41)68-34-37-18-20-38(21-19-37)46-30-31-47(55-54(46)65-71-66-55)39-22-26-44(27-23-39)67(42-14-8-4-9-15-42)43-16-10-5-11-17-43/h3-33H,34H2,1-2H3
InChIKeyBFZIRRBUAGUHKX-UHFFFAOYSA-N
XLogP17.98
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.16
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline (CID 102144166) is 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline is Cc1sc(-c2ccccc2)cc1C1=C(c2cc(-c3ccc(OCc4ccc(-c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6nsnc56)cc4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline?
The InChIKey is BFZIRRBUAGUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39F6N3OS3/c1-35-48(32-50(69-35)40-12-6-3-7-13-40)52-53(57(61,62)58(63,64)56(52,59)60)49-33-51(70-36(49)2)41-24-28-45(29-25-41)68-34-37-18-20-38(21-19-37)46-30-31-47(55-54(46)65-71-66-55)39-22-26-44(27-23-39)67(42-14-8-4-9-15-42)43-16-10-5-11-17-43/h3-33H,34H2,1-2H3.
What are the key properties of 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline?
4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline has a molecular weight of 1004.16 g/mol, XLogP of 17.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-2,1,3-benzothiadiazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 102144166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).