(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile

C26H16Br2N2OS — CID 102263962

IUPAC(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)c1ccc(C=O)s1
InChIInChI=1S/C26H16Br2N2OS/c27-20-3-9-23(10-4-20)30(24-11-5-21(28)6-12-24)22-7-1-18(2-8-22)15-19(16-29)26-14-13-25(17-31)32-26/h1-15,17H/b19-15+
InChIKeyNMGINFUDFPZMDE-XDJHFCHBSA-N
MW564.30 g/mol
LogP8.62
Rot. Bonds6

About (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile

(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile (PubChem CID 102263962) has the molecular formula C26H16Br2N2OS and a molecular weight of 564.30 g/mol. Its IUPAC name is (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile
PubChem CID102263962
Molecular FormulaC26H16Br2N2OS
Molecular Weight564.30 g/mol
Exact Mass561.94
IUPAC Name(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)c1ccc(C=O)s1
InChIInChI=1S/C26H16Br2N2OS/c27-20-3-9-23(10-4-20)30(24-11-5-21(28)6-12-24)22-7-1-18(2-8-22)15-19(16-29)26-14-13-25(17-31)32-26/h1-15,17H/b19-15+
InChIKeyNMGINFUDFPZMDE-XDJHFCHBSA-N
XLogP8.62
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.30
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 90809747
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
(Z)-3-(4-bromophenyl)-2-thiophen-3-ylprop-2-enenitrile
CID 24740283
(E)-3-(4-bromophenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912626
(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
3-(4-bromophenyl)-2-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3139736
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
5-[2,2-bis[4-(N-phenylanilino)phenyl]ethenyl]thiophene-2-carbaldehyde
CID 122216829
bis(4-bromobenzaldehyde);hydrate
CID 174866505
2-[(Z)-1-cyano-2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 163977129

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile (CID 102263962) is (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1)c1ccc(C=O)s1.
What is the InChIKey of (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is NMGINFUDFPZMDE-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H16Br2N2OS/c27-20-3-9-23(10-4-20)30(24-11-5-21(28)6-12-24)22-7-1-18(2-8-22)15-19(16-29)26-14-13-25(17-31)32-26/h1-15,17H/b19-15+.
What are the key properties of (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile?
(E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 564.30 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-(5-formylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 102263962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).