3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

C70H97N3O14S6 — CID 58401167

IUPAC3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCOCCOCCOc1cc(C)sc1-c1sc(-c2ccc(-c3cc(OCCOCCOCCCC)c(-c4sc(-c5sc(C)c6c5C(=O)N(CC(CC)CCCC)C6=O)cc4OCCOCCOCCCC)s3)c3nsnc23)cc1OCCOCCOCCCC
InChIInChI=1S/C70H97N3O14S6/c1-9-15-20-50(14-6)47-73-69(74)60-49(8)89-68(61(60)70(73)75)59-46-56(87-42-38-83-34-30-79-26-19-13-5)67(92-59)66-55(86-41-37-82-33-29-78-25-18-12-4)45-58(91-66)52-22-21-51(62-63(52)72-93-71-62)57-44-54(85-40-36-81-32-28-77-24-17-11-3)65(90-57)64-53(43-48(7)88-64)84-39-35-80-31-27-76-23-16-10-2/h21-22,43-46,50H,9-20,23-42,47H2,1-8H3
InChIKeyGYQIWTPCYBGNTN-UHFFFAOYSA-N
MW1396.95 g/mol
LogP17.61
Rot. Bonds51

About 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione

3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 58401167) has the molecular formula C70H97N3O14S6 and a molecular weight of 1396.95 g/mol. Its IUPAC name is 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID58401167
Molecular FormulaC70H97N3O14S6
Molecular Weight1396.95 g/mol
Exact Mass1395.53
IUPAC Name3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCOCCOCCOc1cc(C)sc1-c1sc(-c2ccc(-c3cc(OCCOCCOCCCC)c(-c4sc(-c5sc(C)c6c5C(=O)N(CC(CC)CCCC)C6=O)cc4OCCOCCOCCCC)s3)c3nsnc23)cc1OCCOCCOCCCC
InChIInChI=1S/C70H97N3O14S6/c1-9-15-20-50(14-6)47-73-69(74)60-49(8)89-68(61(60)70(73)75)59-46-56(87-42-38-83-34-30-79-26-19-13-5)67(92-59)66-55(86-41-37-82-33-29-78-25-18-12-4)45-58(91-66)52-22-21-51(62-63(52)72-93-71-62)57-44-54(85-40-36-81-32-28-77-24-17-11-3)65(90-57)64-53(43-48(7)88-64)84-39-35-80-31-27-76-23-16-10-2/h21-22,43-46,50H,9-20,23-42,47H2,1-8H3
InChIKeyGYQIWTPCYBGNTN-UHFFFAOYSA-N
XLogP17.61
TPSA173.92 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.95
LogP ≤ 517.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
CID 145018073
2-butoxy-9-[5-[5-[9-butoxy-6,13-bis(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]thiophen-2-yl]thiophen-2-yl]-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 165412381
5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 153473115
3-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 90361966
4-[5-(5-tert-butyl-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]-2-(2-ethylhexyl)-7-propan-2-ylisoindole-1,3-dione
CID 90837347
(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 161146575
5-decyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 123333185
5-dodecyl-3-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 123385671
5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline;3-[5-[4-[5-[3-[8-[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-4-[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-4,6-bis(sulfanylidene)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione;3-[5-[4-[5-[3-[8-[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-4-[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-(2-ethylhexyl)-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 159051556
5-(2-hexyldecyl)-1-methyl-3-[5-[4-methyl-15-(5-methylthiophen-2-yl)-9-octoxy-14-oxo-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-13-yl]thiophen-2-yl]thieno[3,4-c]pyrrole-4,6-dione
CID 118473786
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione (CID 58401167) is 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione is CCCCOCCOCCOc1cc(C)sc1-c1sc(-c2ccc(-c3cc(OCCOCCOCCCC)c(-c4sc(-c5sc(C)c6c5C(=O)N(CC(CC)CCCC)C6=O)cc4OCCOCCOCCCC)s3)c3nsnc23)cc1OCCOCCOCCCC.
What is the InChIKey of 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is GYQIWTPCYBGNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H97N3O14S6/c1-9-15-20-50(14-6)47-73-69(74)60-49(8)89-68(61(60)70(73)75)59-46-56(87-42-38-83-34-30-79-26-19-13-5)67(92-59)66-55(86-41-37-82-33-29-78-25-18-12-4)45-58(91-66)52-22-21-51(62-63(52)72-93-71-62)57-44-54(85-40-36-81-32-28-77-24-17-11-3)65(90-57)64-53(43-48(7)88-64)84-39-35-80-31-27-76-23-16-10-2/h21-22,43-46,50H,9-20,23-42,47H2,1-8H3.
What are the key properties of 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione?
3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 1396.95 g/mol, XLogP of 17.61, 51 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-[7-[4-[2-(2-butoxyethoxy)ethoxy]-5-[3-[2-(2-butoxyethoxy)ethoxy]-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-methylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 58401167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).