2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene

C29H36Br2O2S2 — CID 77468811

IUPAC2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene
SMILESCOc1cc(C=CC2CC=C(Br)S2)c(OCCC(C)CCCC(C)C)cc1C=Cc1ccc(Br)s1
InChIInChI=1S/C29H36Br2O2S2/c1-20(2)6-5-7-21(3)16-17-33-27-19-22(8-10-24-12-14-28(30)34-24)26(32-4)18-23(27)9-11-25-13-15-29(31)35-25/h8-12,14-15,18-21,25H,5-7,13,16-17H2,1-4H3
InChIKeyKTUZMDJDBVKXKF-UHFFFAOYSA-N
MW640.55 g/mol
LogP10.68
Rot. Bonds13

About 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene

2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene (PubChem CID 77468811) has the molecular formula C29H36Br2O2S2 and a molecular weight of 640.55 g/mol. Its IUPAC name is 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene
PubChem CID77468811
Molecular FormulaC29H36Br2O2S2
Molecular Weight640.55 g/mol
Exact Mass638.05
IUPAC Name2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene
SMILESCOc1cc(C=CC2CC=C(Br)S2)c(OCCC(C)CCCC(C)C)cc1C=Cc1ccc(Br)s1
InChIInChI=1S/C29H36Br2O2S2/c1-20(2)6-5-7-21(3)16-17-33-27-19-22(8-10-24-12-14-28(30)34-24)26(32-4)18-23(27)9-11-25-13-15-29(31)35-25/h8-12,14-15,18-21,25H,5-7,13,16-17H2,1-4H3
InChIKeyKTUZMDJDBVKXKF-UHFFFAOYSA-N
XLogP10.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene with MolForge

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Related Compounds

CID 89078623
CID 89078623
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene?
The IUPAC name of 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene (CID 77468811) is 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene.
What is the SMILES notation for 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene?
The canonical SMILES for 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene is COc1cc(C=CC2CC=C(Br)S2)c(OCCC(C)CCCC(C)C)cc1C=Cc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene?
The InChIKey is KTUZMDJDBVKXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Br2O2S2/c1-20(2)6-5-7-21(3)16-17-33-27-19-22(8-10-24-12-14-28(30)34-24)26(32-4)18-23(27)9-11-25-13-15-29(31)35-25/h8-12,14-15,18-21,25H,5-7,13,16-17H2,1-4H3.
What are the key properties of 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene?
2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene has a molecular weight of 640.55 g/mol, XLogP of 10.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene is sourced from PubChem (CID 77468811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).