4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C74H78Cl2N2S7 — CID 59141234

IUPAC4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(Cl)sc1/C=C/c1ccc(/C=C/c2sc(-c3ccc(-c4ccc(-c5ccc(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sc(Cl)cc8CCCCCC)cc7)s6)s5)c5nsnc45)s3)cc2CCCCCC)cc1
InChIInChI=1S/C74H78Cl2N2S7/c1-5-9-13-17-21-55-47-69(79-61(55)39-33-51-25-29-53(30-26-51)35-41-63-57(49-71(75)83-63)23-19-15-11-7-3)67-45-43-65(81-67)59-37-38-60(74-73(59)77-85-78-74)66-44-46-68(82-66)70-48-56(22-18-14-10-6-2)62(80-70)40-34-52-27-31-54(32-28-52)36-42-64-58(50-72(76)84-64)24-20-16-12-8-4/h25-50H,5-24H2,1-4H3/b39-33+,40-34+,41-35+,42-36+
InChIKeyQMNLBIIGVJQBDK-HOQKIERPSA-N
MW1290.83 g/mol
LogP27.21
Rot. Bonds32

About 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59141234) has the molecular formula C74H78Cl2N2S7 and a molecular weight of 1290.83 g/mol. Its IUPAC name is 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID59141234
Molecular FormulaC74H78Cl2N2S7
Molecular Weight1290.83 g/mol
Exact Mass1288.36
IUPAC Name4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(Cl)sc1/C=C/c1ccc(/C=C/c2sc(-c3ccc(-c4ccc(-c5ccc(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sc(Cl)cc8CCCCCC)cc7)s6)s5)c5nsnc45)s3)cc2CCCCCC)cc1
InChIInChI=1S/C74H78Cl2N2S7/c1-5-9-13-17-21-55-47-69(79-61(55)39-33-51-25-29-53(30-26-51)35-41-63-57(49-71(75)83-63)23-19-15-11-7-3)67-45-43-65(81-67)59-37-38-60(74-73(59)77-85-78-74)66-44-46-68(82-66)70-48-56(22-18-14-10-6-2)62(80-70)40-34-52-27-31-54(32-28-52)36-42-64-58(50-72(76)84-64)24-20-16-12-8-4/h25-50H,5-24H2,1-4H3/b39-33+,40-34+,41-35+,42-36+
InChIKeyQMNLBIIGVJQBDK-HOQKIERPSA-N
XLogP27.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001290.83
LogP ≤ 527.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 59141234) is 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(Cl)sc1/C=C/c1ccc(/C=C/c2sc(-c3ccc(-c4ccc(-c5ccc(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sc(Cl)cc8CCCCCC)cc7)s6)s5)c5nsnc45)s3)cc2CCCCCC)cc1.
What is the InChIKey of 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is QMNLBIIGVJQBDK-HOQKIERPSA-N. The full InChI is InChI=1S/C74H78Cl2N2S7/c1-5-9-13-17-21-55-47-69(79-61(55)39-33-51-25-29-53(30-26-51)35-41-63-57(49-71(75)83-63)23-19-15-11-7-3)67-45-43-65(81-67)59-37-38-60(74-73(59)77-85-78-74)66-44-46-68(82-66)70-48-56(22-18-14-10-6-2)62(80-70)40-34-52-27-31-54(32-28-52)36-42-64-58(50-72(76)84-64)24-20-16-12-8-4/h25-50H,5-24H2,1-4H3/b39-33+,40-34+,41-35+,42-36+.
What are the key properties of 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1290.83 g/mol, XLogP of 27.21, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59141234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).