2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole

C54H76S4 — CID 102257987

IUPAC2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
SMILESCCCCCCCCc1c(CCCCCCCC)c2sc(/C=C/c3cc4c(s3)c(CCCCCCCC)c(CCCCCCCC)c3sccc34)cc2c2ccsc12
InChIInChI=1S/C54H76S4/c1-5-9-13-17-21-25-29-43-45(31-27-23-19-15-11-7-3)53-49(47-35-37-55-51(43)47)39-41(57-53)33-34-42-40-50-48-36-38-56-52(48)44(30-26-22-18-14-10-6-2)46(54(50)58-42)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3/b34-33+
InChIKeyOFLIYDXRJNVKHB-JEIPZWNWSA-N
MW853.47 g/mol
LogP20.33
Rot. Bonds30

About 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole

2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole (PubChem CID 102257987) has the molecular formula C54H76S4 and a molecular weight of 853.47 g/mol. Its IUPAC name is 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
PubChem CID102257987
Molecular FormulaC54H76S4
Molecular Weight853.47 g/mol
Exact Mass852.48
IUPAC Name2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
SMILESCCCCCCCCc1c(CCCCCCCC)c2sc(/C=C/c3cc4c(s3)c(CCCCCCCC)c(CCCCCCCC)c3sccc34)cc2c2ccsc12
InChIInChI=1S/C54H76S4/c1-5-9-13-17-21-25-29-43-45(31-27-23-19-15-11-7-3)53-49(47-35-37-55-51(43)47)39-41(57-53)33-34-42-40-50-48-36-38-56-52(48)44(30-26-22-18-14-10-6-2)46(54(50)58-42)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3/b34-33+
InChIKeyOFLIYDXRJNVKHB-JEIPZWNWSA-N
XLogP20.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.47
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole with MolForge

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Related Compounds

5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 102109231
5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
2-[5-[5-(4,5-dipropylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thiophen-2-yl]-4,5-dipropylthieno[3,2-e][1]benzothiole
CID 143769792
4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
CID 142722319
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351854
6-octylthieno[3,2-b]thiophene-5-carbaldehyde
CID 141420068
(11,12,21,22,31,32-hexaoctyl-9,14,19,24,29,34-hexathiaundecacyclo[21.17.0.02,20.03,18.04,15.05,13.06,10.025,40.028,39.030,38.033,37]tetraconta-1(23),2(20),3(18),4(15),5,7,10,12,16,21,25(40),26,28(39),30,32,35,37-heptadecaen-8-yl)methoxy-tri(propan-2-yl)silane
CID 101405215
10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene
CID 159810953
3-octyl-2-[(E)-2-[3-octyl-5-[(E)-2-[4-octyl-5-[(E)-2-[3-octyl-5-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 102063392

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole?
The IUPAC name of 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole (CID 102257987) is 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole.
What is the SMILES notation for 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole?
The canonical SMILES for 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole is CCCCCCCCc1c(CCCCCCCC)c2sc(/C=C/c3cc4c(s3)c(CCCCCCCC)c(CCCCCCCC)c3sccc34)cc2c2ccsc12.
What is the InChIKey of 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole?
The InChIKey is OFLIYDXRJNVKHB-JEIPZWNWSA-N. The full InChI is InChI=1S/C54H76S4/c1-5-9-13-17-21-25-29-43-45(31-27-23-19-15-11-7-3)53-49(47-35-37-55-51(43)47)39-41(57-53)33-34-42-40-50-48-36-38-56-52(48)44(30-26-22-18-14-10-6-2)46(54(50)58-42)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3/b34-33+.
What are the key properties of 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole?
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole has a molecular weight of 853.47 g/mol, XLogP of 20.33, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole is sourced from PubChem (CID 102257987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).