4-[5-[5-[5,6-difluoro-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

C58H36F2N4S5 — CID 102342255

IUPAC4-[5-[5-[5,6-difluoro-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
SMILESFc1c(F)c(-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)c2nsnc2c1-c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C58H36F2N4S5/c59-55-53(51-35-33-49(67-51)47-31-29-45(65-47)37-21-25-43(26-22-37)63(39-13-5-1-6-14-39)40-15-7-2-8-16-40)57-58(62-69-61-57)54(56(55)60)52-36-34-50(68-52)48-32-30-46(66-48)38-23-27-44(28-24-38)64(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H
InChIKeyIAXRLPFYXMWHEH-UHFFFAOYSA-N
MW987.29 g/mol
LogP19.16
Rot. Bonds12

About 4-[5-[5-[5,6-difluoro-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-[5,6-difluoro-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 102342255) has the molecular formula C58H36F2N4S5 and a molecular weight of 987.29 g/mol. Its IUPAC name is 4-[5-[5-[5,6-difluoro-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-[5,6-difluoro-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 CID102342255
Molecular FormulaC58H36F2N4S5
Molecular Weight987.29 g/mol
Exact Mass986.15
IUPAC Name4-[5-[5-[5,6-difluoro-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
SMILESFc1c(F)c(-c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)c2nsnc2c1-c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C58H36F2N4S5/c59-55-53(51-35-33-49(67-51)47-31-29-45(65-47)37-21-25-43(26-22-37)63(39-13-5-1-6-14-39)40-15-7-2-8-16-40)57-58(62-69-61-57)54(56(55)60)52-36-34-50(68-52)48-32-30-46(66-48)38-23-27-44(28-24-38)64(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H
InChIKeyIAXRLPFYXMWHEH-UHFFFAOYSA-N
XLogP19.16
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.29
LogP ≤ 519.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-[5-[5,6-difluoro-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-[5,6-difluoro-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-[5,6-difluoro-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 102342255) is 4-[5-[5-[5,6-difluoro-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-[5,6-difluoro-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-[5,6-difluoro-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 Fc1c(F)c(-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-[5,6-difluoro-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 IAXRLPFYXMWHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36F2N4S5/c59-55-53(51-35-33-49(67-51)47-31-29-45(65-47)37-21-25-43(26-22-37)63(39-13-5-1-6-14-39)40-15-7-2-8-16-40)57-58(62-69-61-57)54(56(55)60)52-36-34-50(68-52)48-32-30-46(66-48)38-23-27-44(28-24-38)64(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-36H.
What are the key properties of 4-[5-[5-[5,6-difluoro-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-[5,6-difluoro-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 987.29 g/mol, XLogP of 19.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5,6-difluoro-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 102342255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).