2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene

C28H30Br2OS — CID 101392914

IUPAC2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
SMILESCCCCC(CC)COc1ccc(/C=C/c2ccc(/C=C/c3cc(Br)sc3Br)cc2)cc1
InChIInChI=1S/C28H30Br2OS/c1-3-5-6-21(4-2)20-31-26-17-14-24(15-18-26)12-9-22-7-10-23(11-8-22)13-16-25-19-27(29)32-28(25)30/h7-19,21H,3-6,20H2,1-2H3/b12-9+,16-13+
InChIKeyMGSKHRFTAWAORW-USJAFLQSSA-N
MW574.42 g/mol
LogP10.21
Rot. Bonds11

About 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene

2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene (PubChem CID 101392914) has the molecular formula C28H30Br2OS and a molecular weight of 574.42 g/mol. Its IUPAC name is 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
PubChem CID101392914
Molecular FormulaC28H30Br2OS
Molecular Weight574.42 g/mol
Exact Mass572.04
IUPAC Name2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
SMILESCCCCC(CC)COc1ccc(/C=C/c2ccc(/C=C/c3cc(Br)sc3Br)cc2)cc1
InChIInChI=1S/C28H30Br2OS/c1-3-5-6-21(4-2)20-31-26-17-14-24(15-18-26)12-9-22-7-10-23(11-8-22)13-16-25-19-27(29)32-28(25)30/h7-19,21H,3-6,20H2,1-2H3/b12-9+,16-13+
InChIKeyMGSKHRFTAWAORW-USJAFLQSSA-N
XLogP10.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline
CID 101479951
1-(2-ethylhexoxy)-4-(2-methoxyethenyl)benzene
CID 91115860
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione
CID 11627372
1-[(E)-2-(4-bromophenyl)ethenyl]-5-[(2S)-2-ethylhexoxy]-2-[(2R)-2-ethylhexoxy]-4-[(E)-2-phenylethenyl]benzene
CID 135816764
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
4-[(E)-2-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]-2,5-bis(2-ethylhexoxy)phenyl]ethenyl]-N,N-bis(4-bromophenyl)aniline
CID 59629901
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
CID 141141447
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene (CID 101392914) is 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene is CCCCC(CC)COc1ccc(/C=C/c2ccc(/C=C/c3cc(Br)sc3Br)cc2)cc1.
What is the InChIKey of 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene?
The InChIKey is MGSKHRFTAWAORW-USJAFLQSSA-N. The full InChI is InChI=1S/C28H30Br2OS/c1-3-5-6-21(4-2)20-31-26-17-14-24(15-18-26)12-9-22-7-10-23(11-8-22)13-16-25-19-27(29)32-28(25)30/h7-19,21H,3-6,20H2,1-2H3/b12-9+,16-13+.
What are the key properties of 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene?
2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene has a molecular weight of 574.42 g/mol, XLogP of 10.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene is sourced from PubChem (CID 101392914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).