(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid

C51H42N2O2S — CID 121373513

IUPAC(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(C(c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C51H42N2O2S/c1-34-10-28-48(36(3)30-34)50(41-15-12-38(13-16-41)14-25-46-26-27-47(56-46)32-43(33-52)51(54)55)42-19-17-39(18-20-42)40-21-23-45(24-22-40)53(44-8-6-5-7-9-44)49-29-11-35(2)31-37(49)4/h5-32,50H,1-4H3,(H,54,55)/b25-14+,43-32+
InChIKeyYCRMCEVKXQMBDO-WUAKVAMDSA-N
MW746.98 g/mol
LogP13.46
Rot. Bonds11

About (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 121373513) has the molecular formula C51H42N2O2S and a molecular weight of 746.98 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID121373513
Molecular FormulaC51H42N2O2S
Molecular Weight746.98 g/mol
Exact Mass746.30
IUPAC Name(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(C(c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C51H42N2O2S/c1-34-10-28-48(36(3)30-34)50(41-15-12-38(13-16-41)14-25-46-26-27-47(56-46)32-43(33-52)51(54)55)42-19-17-39(18-20-42)40-21-23-45(24-22-40)53(44-8-6-5-7-9-44)49-29-11-35(2)31-37(49)4/h5-32,50H,1-4H3,(H,54,55)/b25-14+,43-32+
InChIKeyYCRMCEVKXQMBDO-WUAKVAMDSA-N
XLogP13.46
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.98
LogP ≤ 513.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid (CID 121373513) is (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccc(C(c2ccc(/C=C/c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YCRMCEVKXQMBDO-WUAKVAMDSA-N. The full InChI is InChI=1S/C51H42N2O2S/c1-34-10-28-48(36(3)30-34)50(41-15-12-38(13-16-41)14-25-46-26-27-47(56-46)32-43(33-52)51(54)55)42-19-17-39(18-20-42)40-21-23-45(24-22-40)53(44-8-6-5-7-9-44)49-29-11-35(2)31-37(49)4/h5-32,50H,1-4H3,(H,54,55)/b25-14+,43-32+.
What are the key properties of (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 746.98 g/mol, XLogP of 13.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 121373513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).