5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione

C30H39NO2S3 — CID 142734903

IUPAC5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)c2c(-c3cccs3)sc(-c3cccs3)c2C1=O
InChIInChI=1S/C30H39NO2S3/c1-3-5-7-9-10-12-16-22(15-11-8-6-4-2)21-31-29(32)25-26(30(31)33)28(24-18-14-20-35-24)36-27(25)23-17-13-19-34-23/h13-14,17-20,22H,3-12,15-16,21H2,1-2H3
InChIKeyKESYOOBCAWBKTB-UHFFFAOYSA-N
MW541.85 g/mol
LogP10.14
Rot. Bonds16

About 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione

5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 142734903) has the molecular formula C30H39NO2S3 and a molecular weight of 541.85 g/mol. Its IUPAC name is 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID142734903
Molecular FormulaC30H39NO2S3
Molecular Weight541.85 g/mol
Exact Mass541.21
IUPAC Name5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)c2c(-c3cccs3)sc(-c3cccs3)c2C1=O
InChIInChI=1S/C30H39NO2S3/c1-3-5-7-9-10-12-16-22(15-11-8-6-4-2)21-31-29(32)25-26(30(31)33)28(24-18-14-20-35-24)36-27(25)23-17-13-19-34-23/h13-14,17-20,22H,3-12,15-16,21H2,1-2H3
InChIKeyKESYOOBCAWBKTB-UHFFFAOYSA-N
XLogP10.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.85
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(2-hexyldecyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420908
2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58420910
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038
2,5-bis(2-octyldodecyl)-1-thiophen-2-yl-4-[5-[5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102363279
4-[15-[2,5-bis(2-decyltetradecyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-9,18-dioxo-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,5-bis(2-decyltetradecyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 177432833
ethane;3-(2-octyldodecyl)-8-(2-octylundecyl)-1,6-bis(5-thiophen-2-ylthiophen-2-yl)indolo[7,6-g]indole-2,7-dione
CID 144623117
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
CID 118625918
2,5-bis(2-butyloctyl)-1,4-bis(thieno[3,2-b]thiophen-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 70494392
2,5-bis(2-decyltetradecyl)-4-[5-[5-(3-fluoro-4-thiophen-2-ylphenyl)thiophen-2-yl]thiophen-2-yl]-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 122364529
1,4-bis[4-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]phenyl]-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102113352
CID 159048507
CID 159048507

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione (CID 142734903) is 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCC(CCCCCC)CN1C(=O)c2c(-c3cccs3)sc(-c3cccs3)c2C1=O.
What is the InChIKey of 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is KESYOOBCAWBKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2S3/c1-3-5-7-9-10-12-16-22(15-11-8-6-4-2)21-31-29(32)25-26(30(31)33)28(24-18-14-20-35-24)36-27(25)23-17-13-19-34-23/h13-14,17-20,22H,3-12,15-16,21H2,1-2H3.
What are the key properties of 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione?
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 541.85 g/mol, XLogP of 10.14, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 142734903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).