4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

C33H40Br2OS5 — CID 44557250

IUPAC4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESCCCCCCCCc1cc(/C=C/c2sc(/C=C/c3cc(CCCCCCCC)c(Br)s3)c3sc(=O)sc23)sc1Br
InChIInChI=1S/C33H40Br2OS5/c1-3-5-7-9-11-13-15-23-21-25(37-31(23)34)17-19-27-29-30(41-33(36)40-29)28(39-27)20-18-26-22-24(32(35)38-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3/b19-17+,20-18+
InChIKeyVZLQJNLBMRBICJ-XPWSMXQVSA-N
MW772.83 g/mol
LogP14.18
Rot. Bonds18

About 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one

4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (PubChem CID 44557250) has the molecular formula C33H40Br2OS5 and a molecular weight of 772.83 g/mol. Its IUPAC name is 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.

Molecular Properties

Compound Name4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
PubChem CID44557250
Molecular FormulaC33H40Br2OS5
Molecular Weight772.83 g/mol
Exact Mass770.00
IUPAC Name4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
SMILESCCCCCCCCc1cc(/C=C/c2sc(/C=C/c3cc(CCCCCCCC)c(Br)s3)c3sc(=O)sc23)sc1Br
InChIInChI=1S/C33H40Br2OS5/c1-3-5-7-9-11-13-15-23-21-25(37-31(23)34)17-19-27-29-30(41-33(36)40-29)28(39-27)20-18-26-22-24(32(35)38-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3/b19-17+,20-18+
InChIKeyVZLQJNLBMRBICJ-XPWSMXQVSA-N
XLogP14.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.83
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
CID 161363751
4,6-bis[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one
CID 44557184
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
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
CID 59288522
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The IUPAC name of 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one (CID 44557250) is 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one.
What is the SMILES notation for 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The canonical SMILES for 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is CCCCCCCCc1cc(/C=C/c2sc(/C=C/c3cc(CCCCCCCC)c(Br)s3)c3sc(=O)sc23)sc1Br.
What is the InChIKey of 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
The InChIKey is VZLQJNLBMRBICJ-XPWSMXQVSA-N. The full InChI is InChI=1S/C33H40Br2OS5/c1-3-5-7-9-11-13-15-23-21-25(37-31(23)34)17-19-27-29-30(41-33(36)40-29)28(39-27)20-18-26-22-24(32(35)38-26)16-14-12-10-8-6-4-2/h17-22H,3-16H2,1-2H3/b19-17+,20-18+.
What are the key properties of 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one?
4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one has a molecular weight of 772.83 g/mol, XLogP of 14.18, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(E)-2-(5-bromo-4-octylthiophen-2-yl)ethenyl]thieno[3,4-d][1,3]dithiol-2-one is sourced from PubChem (CID 44557250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).