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

C68H110Br2S4 — CID 161363751

IUPAC2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCCCCCCCCCc1cc(/C=C/c2cc(CCCCCCCCCCCC)c(Br)s2)sc1Br.CCCCCCCCCCCCc1csc(/C=C/c2cc(CCCCCCCCCCCC)cs2)c1
InChIInChI=1S/C34H54Br2S2.C34H56S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-27-31(37-33(29)35)25-26-32-28-30(34(36)38-32)24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-31-27-33(35-29-31)25-26-34-28-32(30-36-34)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3;25-30H,3-24H2,1-2H3/b2*26-25+
InChIKeyVPNPCEGSCRBQSE-LMSBRBFVSA-N
MW1215.70 g/mol
LogP27.34
Rot. Bonds48

About 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

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 (PubChem CID 161363751) has the molecular formula C68H110Br2S4 and a molecular weight of 1215.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
PubChem CID161363751
Molecular FormulaC68H110Br2S4
Molecular Weight1215.70 g/mol
Exact Mass1212.59
IUPAC Name2-bromo-5-[(E)-2-(5-bromo-4-dodecylthiophen-2-yl)ethenyl]-3-dodecylthiophene;4-dodecyl-2-[(E)-2-(4-dodecylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCCCCCCCCCc1cc(/C=C/c2cc(CCCCCCCCCCCC)c(Br)s2)sc1Br.CCCCCCCCCCCCc1csc(/C=C/c2cc(CCCCCCCCCCCC)cs2)c1
InChIInChI=1S/C34H54Br2S2.C34H56S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-27-31(37-33(29)35)25-26-32-28-30(34(36)38-32)24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-31-27-33(35-29-31)25-26-34-28-32(30-36-34)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3;25-30H,3-24H2,1-2H3/b2*26-25+
InChIKeyVPNPCEGSCRBQSE-LMSBRBFVSA-N
XLogP27.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.70
LogP ≤ 527.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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CID 102063392
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
2-bromo-3-icosylthiophene
CID 141267982
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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
disodium;(4-octylthiophen-2-yl)-dioxidoborane
CID 177471091
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1cc(/C=C/c2cc(CCCCCCCCCCCC)c(Br)s2)sc1Br.CCCCCCCCCCCCc1csc(/C=C/c2cc(CCCCCCCCCCCC)cs2)c1.
What is the InChIKey of 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?
The InChIKey is VPNPCEGSCRBQSE-LMSBRBFVSA-N. The full InChI is InChI=1S/C34H54Br2S2.C34H56S2/c1-3-5-7-9-11-13-15-17-19-21-23-29-27-31(37-33(29)35)25-26-32-28-30(34(36)38-32)24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-31-27-33(35-29-31)25-26-34-28-32(30-36-34)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3;25-30H,3-24H2,1-2H3/b2*26-25+.
What are the key properties of 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?
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 has a molecular weight of 1215.70 g/mol, XLogP of 27.34, 48 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161363751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).