2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione

C36H44O2S4 — CID 90312951

IUPAC2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione
SMILESCCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C(=O)C3=O)s1
InChIInChI=1S/C36H44O2S4/c1-3-5-7-9-11-13-15-17-25-19-21-29(39-25)31-23-27-33(37)34(38)28-24-32(42-36(28)35(27)41-31)30-22-20-26(40-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeyJDLLUXZTPIGOOB-UHFFFAOYSA-N
MW637.01 g/mol
LogP12.90
Rot. Bonds18

About 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione

2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione (PubChem CID 90312951) has the molecular formula C36H44O2S4 and a molecular weight of 637.01 g/mol. Its IUPAC name is 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione
PubChem CID90312951
Molecular FormulaC36H44O2S4
Molecular Weight637.01 g/mol
Exact Mass636.22
IUPAC Name2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione
SMILESCCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C(=O)C3=O)s1
InChIInChI=1S/C36H44O2S4/c1-3-5-7-9-11-13-15-17-25-19-21-29(39-25)31-23-27-33(37)34(38)28-24-32(42-36(28)35(27)41-31)30-22-20-26(40-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3
InChIKeyJDLLUXZTPIGOOB-UHFFFAOYSA-N
XLogP12.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(Benzo(b)thien-2-oyl)benzo(b)thiophene
CID 5330534
1,3-Bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 122218817
Benzo[1,5-b']-dithiophene-4,8-dione, 2-[(3-thienyl)carbonyl]-
CID 388302
[5-[5-[5-[5-(2,3,4,5,6-Pentafluorobenzoyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 57675579
1,3-Bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-5,7-bis(2-ethylhexyl)benzo(1,2-c:4,5-c')dithiophene-4,8-dione
CID 133083243
2-[5-[5-[5-[5-[1,1-Difluoro-2-oxo-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-4-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]-2,2-difluoro-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 91517114
CID 134972832
CID 134972832
[5-[5-[5-(5-Benzoylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-phenylmethanone
CID 57675568
1,1'-([2,2':5',2'':5'',2'''-Quaterthiophene]-5,5'''-diyl)bis(heptan-1-one)
CID 57675573
3,3'''-Dihexyl-[2,2':5',2'':5'',2'''-quaterthiophene]-5-carbaldehyde
CID 58098322
1,3-Bis(2-ethylhexyl)-5,7-di(thiophen-2-yl)benzo[1,2-c:4,5-c']dithiophene-4,8-dione
CID 102499193
5-[5-[5-[5-[5-[5-[5-(5-Formyl-3-hexylthiophen-2-yl)thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 396447

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione?
The IUPAC name of 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione (CID 90312951) is 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione.
What is the SMILES notation for 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione?
The canonical SMILES for 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione is CCCCCCCCCc1ccc(-c2cc3c(s2)-c2sc(-c4ccc(CCCCCCCCC)s4)cc2C(=O)C3=O)s1.
What is the InChIKey of 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione?
The InChIKey is JDLLUXZTPIGOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O2S4/c1-3-5-7-9-11-13-15-17-25-19-21-29(39-25)31-23-27-33(37)34(38)28-24-32(42-36(28)35(27)41-31)30-22-20-26(40-30)18-16-14-12-10-8-6-4-2/h19-24H,3-18H2,1-2H3.
What are the key properties of 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione?
2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione has a molecular weight of 637.01 g/mol, XLogP of 12.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-nonylthiophen-2-yl)thieno[3,2-g][1]benzothiole-4,5-dione is sourced from PubChem (CID 90312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).