5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene

C36H40Br2S2 — CID 59288522

IUPAC5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
SMILESCCCCCCc1cc(Br)sc1/C=C/c1ccc(-c2ccc(/C=C/c3sc(Br)cc3CCCCCC)cc2)cc1
InChIInChI=1S/C36H40Br2S2/c1-3-5-7-9-11-31-25-35(37)39-33(31)23-17-27-13-19-29(20-14-27)30-21-15-28(16-22-30)18-24-34-32(26-36(38)40-34)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3/b23-17+,24-18+
InChIKeyDHJZCGRNGZFRNT-GJHDBBOXSA-N
MW696.66 g/mol
LogP13.59
Rot. Bonds15

About 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene

5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene (PubChem CID 59288522) has the molecular formula C36H40Br2S2 and a molecular weight of 696.66 g/mol. Its IUPAC name is 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene.

Molecular Properties

Compound Name5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
PubChem CID59288522
Molecular FormulaC36H40Br2S2
Molecular Weight696.66 g/mol
Exact Mass694.09
IUPAC Name5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
SMILESCCCCCCc1cc(Br)sc1/C=C/c1ccc(-c2ccc(/C=C/c3sc(Br)cc3CCCCCC)cc2)cc1
InChIInChI=1S/C36H40Br2S2/c1-3-5-7-9-11-31-25-35(37)39-33(31)23-17-27-13-19-29(20-14-27)30-21-15-28(16-22-30)18-24-34-32(26-36(38)40-34)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3/b23-17+,24-18+
InChIKeyDHJZCGRNGZFRNT-GJHDBBOXSA-N
XLogP13.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
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CID 86180196
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494
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
3-methyl-5-[5-[4-[(E)-2-[4-[5-(4-methyl-5-octylthiophen-2-yl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophen-2-yl]-2-octylthiophene
CID 59288548
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59141197
2,5-dibromo-3-[10-[4-(6-octylnaphthalen-2-yl)phenoxy]decyl]thiophene
CID 102485147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene?
The IUPAC name of 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene (CID 59288522) is 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene.
What is the SMILES notation for 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene?
The canonical SMILES for 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene is CCCCCCc1cc(Br)sc1/C=C/c1ccc(-c2ccc(/C=C/c3sc(Br)cc3CCCCCC)cc2)cc1.
What is the InChIKey of 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene?
The InChIKey is DHJZCGRNGZFRNT-GJHDBBOXSA-N. The full InChI is InChI=1S/C36H40Br2S2/c1-3-5-7-9-11-31-25-35(37)39-33(31)23-17-27-13-19-29(20-14-27)30-21-15-28(16-22-30)18-24-34-32(26-36(38)40-34)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3/b23-17+,24-18+.
What are the key properties of 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene?
5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene has a molecular weight of 696.66 g/mol, XLogP of 13.59, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene is sourced from PubChem (CID 59288522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).