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

C86H102Cl2N2S7 — CID 59141243

IUPAC4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(Cl)sc1/C=C/c1ccc(/C=C/c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sc(Cl)cc8CCCCCC)cc7)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)cc1
InChIInChI=1S/C86H102Cl2N2S7/c1-7-13-19-25-31-65-55-79(91-73(65)51-45-61-37-41-63(42-38-61)47-53-75-67(59-81(87)93-75)33-27-21-15-9-3)85-69(35-29-23-17-11-5)57-77(95-85)71-49-50-72(84-83(71)89-97-90-84)78-58-70(36-30-24-18-12-6)86(96-78)80-56-66(32-26-20-14-8-2)74(92-80)52-46-62-39-43-64(44-40-62)48-54-76-68(60-82(88)94-76)34-28-22-16-10-4/h37-60H,7-36H2,1-6H3/b51-45+,52-46+,53-47+,54-48+
InChIKeyBODRUAAQJMWAKG-UQRCXFNASA-N
MW1459.15 g/mol
LogP31.45
Rot. Bonds42

About 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59141243) has the molecular formula C86H102Cl2N2S7 and a molecular weight of 1459.15 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]-4-hexylthiophen-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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID59141243
Molecular FormulaC86H102Cl2N2S7
Molecular Weight1459.15 g/mol
Exact Mass1456.55
IUPAC Name4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(Cl)sc1/C=C/c1ccc(/C=C/c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sc(Cl)cc8CCCCCC)cc7)s6)s5)c5nsnc45)cc3CCCCCC)cc2CCCCCC)cc1
InChIInChI=1S/C86H102Cl2N2S7/c1-7-13-19-25-31-65-55-79(91-73(65)51-45-61-37-41-63(42-38-61)47-53-75-67(59-81(87)93-75)33-27-21-15-9-3)85-69(35-29-23-17-11-5)57-77(95-85)71-49-50-72(84-83(71)89-97-90-84)78-58-70(36-30-24-18-12-6)86(96-78)80-56-66(32-26-20-14-8-2)74(92-80)52-46-62-39-43-64(44-40-62)48-54-76-68(60-82(88)94-76)34-28-22-16-10-4/h37-60H,7-36H2,1-6H3/b51-45+,52-46+,53-47+,54-48+
InChIKeyBODRUAAQJMWAKG-UQRCXFNASA-N
XLogP31.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001459.15
LogP ≤ 531.45
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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

2,1,3-Benzothiadiazole, 4,7-bis(5-(trimethylstannyl)-2-thienyl)-
CID 58153009
7,7'-(3,3'-Dihexyl-[2,2'-bithiophene]-5,5'-diyl)bis(6-fluoro-4-(5-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole)
CID 154586035
4,7-Bis(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 22951925
4,7-Bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 23657485
4,7-Bis(2,2'-bi-thienyl-5-yl)-2,1,3-benzothiadiazole
CID 58612959
4,7-Bis(4-octyl-2-thienyl)-2,1,3-benzothiadiazole
CID 85814647
4-(3-Methyl-5-(tributylstannyl)thiophen-2-yl)-7-(3-methylthiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 139030378
4-Octyl-12-(5-octylthiophen-2-yl)-7,7-diphenyl-3,9-dithia-10-aza-8-azonia-7-boranuidatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),4,8(15),10,12-hexaene
CID 168302512
4,7-Bis[5-(2-fluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610773
7-[5-[4-(Fluoromethyl)phenyl]thiophen-2-yl]-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 70882326
4,7-Bis[4-hexyl-5-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 89252780
4-[5-[5-[3,5-Bis(trifluoromethyl)phenyl]thiophen-2-yl]-4-hexylthiophen-2-yl]-7-[5-[5-(3,5-dimethylphenyl)thiophen-2-yl]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 89252781

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]-4-hexylthiophen-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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole (CID 59141243) is 4,7-bis[5-[5-[(E)-2-[4-[(E)-2-(5-chloro-3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-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]-4-hexylthiophen-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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1cc(Cl)sc1/C=C/c1ccc(/C=C/c2sc(-c3sc(-c4ccc(-c5cc(CCCCCC)c(-c6cc(CCCCCC)c(/C=C/c7ccc(/C=C/c8sc(Cl)cc8CCCCCC)cc7)s6)s5)c5nsnc45)cc3CCCCCC)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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is BODRUAAQJMWAKG-UQRCXFNASA-N. The full InChI is InChI=1S/C86H102Cl2N2S7/c1-7-13-19-25-31-65-55-79(91-73(65)51-45-61-37-41-63(42-38-61)47-53-75-67(59-81(87)93-75)33-27-21-15-9-3)85-69(35-29-23-17-11-5)57-77(95-85)71-49-50-72(84-83(71)89-97-90-84)78-58-70(36-30-24-18-12-6)86(96-78)80-56-66(32-26-20-14-8-2)74(92-80)52-46-62-39-43-64(44-40-62)48-54-76-68(60-82(88)94-76)34-28-22-16-10-4/h37-60H,7-36H2,1-6H3/b51-45+,52-46+,53-47+,54-48+.
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]-4-hexylthiophen-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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1459.15 g/mol, XLogP of 31.45, 42 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]-4-hexylthiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59141243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).