4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline

C40H49Br2NO2S — CID 101479951

IUPAC4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline
SMILESCCCCCCCCOc1ccc(N(c2ccc(/C=C/c3cc(Br)sc3Br)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H49Br2NO2S/c1-3-5-7-9-11-13-29-44-37-25-21-35(22-26-37)43(36-23-27-38(28-24-36)45-30-14-12-10-8-6-4-2)34-19-16-32(17-20-34)15-18-33-31-39(41)46-40(33)42/h15-28,31H,3-14,29-30H2,1-2H3/b18-15+
InChIKeyQNGRYKOCIKHNRS-OBGWFSINSA-N
MW767.71 g/mol
LogP14.39
Rot. Bonds21

About 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline

4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline (PubChem CID 101479951) has the molecular formula C40H49Br2NO2S and a molecular weight of 767.71 g/mol. Its IUPAC name is 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline.

Molecular Properties

Compound Name4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline
PubChem CID101479951
Molecular FormulaC40H49Br2NO2S
Molecular Weight767.71 g/mol
Exact Mass765.19
IUPAC Name4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline
SMILESCCCCCCCCOc1ccc(N(c2ccc(/C=C/c3cc(Br)sc3Br)cc2)c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H49Br2NO2S/c1-3-5-7-9-11-13-29-44-37-25-21-35(22-26-37)43(36-23-27-38(28-24-36)45-30-14-12-10-8-6-4-2)34-19-16-32(17-20-34)15-18-33-31-39(41)46-40(33)42/h15-28,31H,3-14,29-30H2,1-2H3/b18-15+
InChIKeyQNGRYKOCIKHNRS-OBGWFSINSA-N
XLogP14.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 514.39
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

2,5-dibromo-3-[2-(3-methoxy-4-octoxyphenyl)ethenyl]thiophene
CID 141141447
2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
CID 101392914
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
N-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]ethenyl]-3-methylphenyl]-4-pentoxyanilino)-2-methylphenyl]ethenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 118245572
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
4-[(E)-2-[6-[(E)-2-(4-hexoxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]-N,N-dimethylaniline
CID 42644262
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline?
The IUPAC name of 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline (CID 101479951) is 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline.
What is the SMILES notation for 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline?
The canonical SMILES for 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline is CCCCCCCCOc1ccc(N(c2ccc(/C=C/c3cc(Br)sc3Br)cc2)c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline?
The InChIKey is QNGRYKOCIKHNRS-OBGWFSINSA-N. The full InChI is InChI=1S/C40H49Br2NO2S/c1-3-5-7-9-11-13-29-44-37-25-21-35(22-26-37)43(36-23-27-38(28-24-36)45-30-14-12-10-8-6-4-2)34-19-16-32(17-20-34)15-18-33-31-39(41)46-40(33)42/h15-28,31H,3-14,29-30H2,1-2H3/b18-15+.
What are the key properties of 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline?
4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline has a molecular weight of 767.71 g/mol, XLogP of 14.39, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N,N-bis(4-octoxyphenyl)aniline is sourced from PubChem (CID 101479951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).