(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid

C33H26N6O2 — CID 177430932

IUPAC(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)c1nc(-c2ccc(/C=C(/C#N)C(=O)O)cc2)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C33H26N6O2/c1-38(2)33-36-30(24-15-13-23(14-16-24)21-26(22-34)32(40)41)35-31(37-33)25-17-19-29(20-18-25)39(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-21H,1-2H3,(H,40,41)/b26-21-
InChIKeyBJTIPRVTZRJVFA-QLYXXIJNSA-N
MW538.61 g/mol
LogP6.73
Rot. Bonds8

About (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid

(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 177430932) has the molecular formula C33H26N6O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID177430932
Molecular FormulaC33H26N6O2
Molecular Weight538.61 g/mol
Exact Mass538.21
IUPAC Name(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)c1nc(-c2ccc(/C=C(/C#N)C(=O)O)cc2)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C33H26N6O2/c1-38(2)33-36-30(24-15-13-23(14-16-24)21-26(22-34)32(40)41)35-31(37-33)25-17-19-29(20-18-25)39(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-21H,1-2H3,(H,40,41)/b26-21-
InChIKeyBJTIPRVTZRJVFA-QLYXXIJNSA-N
XLogP6.73
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
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
(E)-2-cyano-3-[4-[4-[2,5-dibutyl-3,6-dioxo-4-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenyl]phenyl]prop-2-enoic acid
CID 102312474
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 161332351
2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123460665
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 59449275
3-[4-[4-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123648564
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid (CID 177430932) is (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid is CN(C)c1nc(-c2ccc(/C=C(/C#N)C(=O)O)cc2)nc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BJTIPRVTZRJVFA-QLYXXIJNSA-N. The full InChI is InChI=1S/C33H26N6O2/c1-38(2)33-36-30(24-15-13-23(14-16-24)21-26(22-34)32(40)41)35-31(37-33)25-17-19-29(20-18-25)39(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-21H,1-2H3,(H,40,41)/b26-21-.
What are the key properties of (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid?
(Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 538.61 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[4-(dimethylamino)-6-[4-(N-phenylanilino)phenyl]-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 177430932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).