4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline

C72H69N7S6 — CID 102420224

IUPAC4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline
SMILESCCCCCCc1csc(-c2ccc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc(-c6cc(CCCCCC)cs6)c6nsnc56)cc4)c4ccc(/C=C/c5ccc(-c6cc(CCCCCC)cs6)c6nsnc56)cc4)cc3)c3nsnc23)c1
InChIInChI=1S/C72H69N7S6/c1-4-7-10-13-16-52-43-64(80-46-52)61-40-31-55(67-70(61)76-83-73-67)28-19-49-22-34-58(35-23-49)79(59-36-24-50(25-37-59)20-29-56-32-41-62(71-68(56)74-84-77-71)65-44-53(47-81-65)17-14-11-8-5-2)60-38-26-51(27-39-60)21-30-57-33-42-63(72-69(57)75-85-78-72)66-45-54(48-82-66)18-15-12-9-6-3/h19-48H,4-18H2,1-3H3/b28-19+,29-20+,30-21+
InChIKeyVEWCSJYEJAXYSZ-YILJOUTGSA-N
MW1224.80 g/mol
LogP23.24
Rot. Bonds27

About 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline

4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline (PubChem CID 102420224) has the molecular formula C72H69N7S6 and a molecular weight of 1224.80 g/mol. Its IUPAC name is 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline
PubChem CID102420224
Molecular FormulaC72H69N7S6
Molecular Weight1224.80 g/mol
Exact Mass1223.39
IUPAC Name4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline
SMILESCCCCCCc1csc(-c2ccc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc(-c6cc(CCCCCC)cs6)c6nsnc56)cc4)c4ccc(/C=C/c5ccc(-c6cc(CCCCCC)cs6)c6nsnc56)cc4)cc3)c3nsnc23)c1
InChIInChI=1S/C72H69N7S6/c1-4-7-10-13-16-52-43-64(80-46-52)61-40-31-55(67-70(61)76-83-73-67)28-19-49-22-34-58(35-23-49)79(59-36-24-50(25-37-59)20-29-56-32-41-62(71-68(56)74-84-77-71)65-44-53(47-81-65)17-14-11-8-5-2)60-38-26-51(27-39-60)21-30-57-33-42-63(72-69(57)75-85-78-72)66-45-54(48-82-66)18-15-12-9-6-3/h19-48H,4-18H2,1-3H3/b28-19+,29-20+,30-21+
InChIKeyVEWCSJYEJAXYSZ-YILJOUTGSA-N
XLogP23.24
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.80
LogP ≤ 523.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline?
The IUPAC name of 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline (CID 102420224) is 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline.
What is the SMILES notation for 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline?
The canonical SMILES for 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline is CCCCCCc1csc(-c2ccc(/C=C/c3ccc(N(c4ccc(/C=C/c5ccc(-c6cc(CCCCCC)cs6)c6nsnc56)cc4)c4ccc(/C=C/c5ccc(-c6cc(CCCCCC)cs6)c6nsnc56)cc4)cc3)c3nsnc23)c1.
What is the InChIKey of 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline?
The InChIKey is VEWCSJYEJAXYSZ-YILJOUTGSA-N. The full InChI is InChI=1S/C72H69N7S6/c1-4-7-10-13-16-52-43-64(80-46-52)61-40-31-55(67-70(61)76-83-73-67)28-19-49-22-34-58(35-23-49)79(59-36-24-50(25-37-59)20-29-56-32-41-62(71-68(56)74-84-77-71)65-44-53(47-81-65)17-14-11-8-5-2)60-38-26-51(27-39-60)21-30-57-33-42-63(72-69(57)75-85-78-72)66-45-54(48-82-66)18-15-12-9-6-3/h19-48H,4-18H2,1-3H3/b28-19+,29-20+,30-21+.
What are the key properties of 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline?
4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline has a molecular weight of 1224.80 g/mol, XLogP of 23.24, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]-N,N-bis[4-[(E)-2-[4-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethenyl]phenyl]aniline is sourced from PubChem (CID 102420224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).