(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid

C28H17Br2NO2S — CID 71022559

IUPAC(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1sc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(Br)c1Br)C(=O)O
InChIInChI=1S/C28H17Br2NO2S/c29-25-24(16-22(17-31)28(32)33)34-27(26(25)30)21-13-11-18(12-14-21)15-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,32,33)/b22-16-
InChIKeyUYBUAUQPORNZSU-JWGURIENSA-N
MW591.32 g/mol
LogP8.52
Rot. Bonds6

About (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 71022559) has the molecular formula C28H17Br2NO2S and a molecular weight of 591.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID71022559
Molecular FormulaC28H17Br2NO2S
Molecular Weight591.32 g/mol
Exact Mass588.93
IUPAC Name(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1sc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(Br)c1Br)C(=O)O
InChIInChI=1S/C28H17Br2NO2S/c29-25-24(16-22(17-31)28(32)33)34-27(26(25)30)21-13-11-18(12-14-21)15-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,32,33)/b22-16-
InChIKeyUYBUAUQPORNZSU-JWGURIENSA-N
XLogP8.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.32
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(2,2-diphenylethenyl)phenyl]-2-hydroxyprop-2-enenitrile
CID 144583765
(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 143793412
(Z)-2-cyano-3-[4-[N-(2,4-dimethylphenyl)-4-[(Z)-2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]prop-2-enoic acid
CID 173467144
2-cyano-3-[4-[6-[4-(2-cyano-2-formyloxyethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]naphthalen-2-yl]phenyl]prop-2-enoic acid
CID 123588310
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 177389187
5-bromo-7-[4-(2,2-diphenylethenyl)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58232997
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene
CID 3380793
(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
1-(2,2-diphenylethenyl)-4-[2-[4-[4-[2-[4-(2,2-diphenylethenyl)phenyl]ethenyl]phenyl]phenyl]ethenyl]benzene
CID 59965271
1-[(Z)-1,2-diphenylethenyl]-4-[4-[(Z)-1,2-diphenylethenyl]phenyl]benzene
CID 173002469
9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;9-[4-(2,2-diphenylethenyl)phenyl]-10-[10-[4-(2,2-diphenylethenyl)phenyl]anthracen-9-yl]anthracene
CID 158494908

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 71022559) is (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C/c1sc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(Br)c1Br)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UYBUAUQPORNZSU-JWGURIENSA-N. The full InChI is InChI=1S/C28H17Br2NO2S/c29-25-24(16-22(17-31)28(32)33)34-27(26(25)30)21-13-11-18(12-14-21)15-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-16H,(H,32,33)/b22-16-.
What are the key properties of (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 591.32 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3,4-dibromo-5-[4-(2,2-diphenylethenyl)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71022559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).