4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole

C62H104N2O2S3 — CID 153302180

IUPAC4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1cc(-c2c(OCC(CC)CCCC)c(OCC(CC)CCCC)c(-c3cc(CCCCCCCCCCCC)c(C(C)(C)C)s3)c3nsnc23)sc1C(C)(C)C
InChIInChI=1S/C62H104N2O2S3/c1-13-19-23-25-27-29-31-33-35-37-41-49-43-51(67-59(49)61(7,8)9)53-55-56(64-69-63-55)54(58(66-46-48(18-6)40-22-16-4)57(53)65-45-47(17-5)39-21-15-3)52-44-50(60(68-52)62(10,11)12)42-38-36-34-32-30-28-26-24-20-14-2/h43-44,47-48H,13-42,45-46H2,1-12H3
InChIKeyHVIIIWKXIJMQKO-UHFFFAOYSA-N
MW1005.73 g/mol
LogP21.86
Rot. Bonds38

About 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole

4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole (PubChem CID 153302180) has the molecular formula C62H104N2O2S3 and a molecular weight of 1005.73 g/mol. Its IUPAC name is 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
PubChem CID153302180
Molecular FormulaC62H104N2O2S3
Molecular Weight1005.73 g/mol
Exact Mass1004.73
IUPAC Name4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1cc(-c2c(OCC(CC)CCCC)c(OCC(CC)CCCC)c(-c3cc(CCCCCCCCCCCC)c(C(C)(C)C)s3)c3nsnc23)sc1C(C)(C)C
InChIInChI=1S/C62H104N2O2S3/c1-13-19-23-25-27-29-31-33-35-37-41-49-43-51(67-59(49)61(7,8)9)53-55-56(64-69-63-55)54(58(66-46-48(18-6)40-22-16-4)57(53)65-45-47(17-5)39-21-15-3)52-44-50(60(68-52)62(10,11)12)42-38-36-34-32-30-28-26-24-20-14-2/h43-44,47-48H,13-42,45-46H2,1-12H3
InChIKeyHVIIIWKXIJMQKO-UHFFFAOYSA-N
XLogP21.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.73
LogP ≤ 521.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134195810
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
CID 140608746
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
4-[5-(5-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073
4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
CID 164890442
4-[4,8-bis(4-chloro-5-hexylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[5-[4-[5-[5,6-bis(2-ethylhexoxy)-7-methyl-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4-[5-[4-[5-[7-[4-[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-8-[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-dodecoxy-6-methyl-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazole;4-[5-[4-[5-[7-[4-[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-8-[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole
CID 158145963
4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195839

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole (CID 153302180) is 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1cc(-c2c(OCC(CC)CCCC)c(OCC(CC)CCCC)c(-c3cc(CCCCCCCCCCCC)c(C(C)(C)C)s3)c3nsnc23)sc1C(C)(C)C.
What is the InChIKey of 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole?
The InChIKey is HVIIIWKXIJMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104N2O2S3/c1-13-19-23-25-27-29-31-33-35-37-41-49-43-51(67-59(49)61(7,8)9)53-55-56(64-69-63-55)54(58(66-46-48(18-6)40-22-16-4)57(53)65-45-47(17-5)39-21-15-3)52-44-50(60(68-52)62(10,11)12)42-38-36-34-32-30-28-26-24-20-14-2/h43-44,47-48H,13-42,45-46H2,1-12H3.
What are the key properties of 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole?
4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole has a molecular weight of 1005.73 g/mol, XLogP of 21.86, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole is sourced from PubChem (CID 153302180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).