(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid

C44H34N2O2 — CID 59449275

IUPAC(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2)c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C44H34N2O2/c1-44(2,3)37-19-23-39(24-20-37)46(40-26-34-17-15-32-5-4-6-33-16-18-35(27-40)42(34)41(32)33)38-21-13-30(14-22-38)8-7-29-9-11-31(12-10-29)25-36(28-45)43(47)48/h4-27H,1-3H3,(H,47,48)/b8-7+,36-25-
InChIKeyVTIOZGNYRYJDCE-WVUJSFFDSA-N
MW622.77 g/mol
LogP11.51
Rot. Bonds7

About (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 59449275) has the molecular formula C44H34N2O2 and a molecular weight of 622.77 g/mol. Its IUPAC name is (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID59449275
Molecular FormulaC44H34N2O2
Molecular Weight622.77 g/mol
Exact Mass622.26
IUPAC Name(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2)c2cc3ccc4cccc5ccc(c2)c3c45)cc1
InChIInChI=1S/C44H34N2O2/c1-44(2,3)37-19-23-39(24-20-37)46(40-26-34-17-15-32-5-4-6-33-16-18-35(27-40)42(34)41(32)33)38-21-13-30(14-22-38)8-7-29-9-11-31(12-10-29)25-36(28-45)43(47)48/h4-27H,1-3H3,(H,47,48)/b8-7+,36-25-
InChIKeyVTIOZGNYRYJDCE-WVUJSFFDSA-N
XLogP11.51
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 511.51
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
CID 89455881
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
CID 139256339
(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
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 177431049
(Z)-3-[5-[5-[4-(N-(4-tert-butylphenyl)-4-methylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177450929
(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-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123460665
N-[4-[2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91122329

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid (CID 59449275) is (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid is CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2)c2cc3ccc4cccc5ccc(c2)c3c45)cc1.
What is the InChIKey of (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is VTIOZGNYRYJDCE-WVUJSFFDSA-N. The full InChI is InChI=1S/C44H34N2O2/c1-44(2,3)37-19-23-39(24-20-37)46(40-26-34-17-15-32-5-4-6-33-16-18-35(27-40)42(34)41(32)33)38-21-13-30(14-22-38)8-7-29-9-11-31(12-10-29)25-36(28-45)43(47)48/h4-27H,1-3H3,(H,47,48)/b8-7+,36-25-.
What are the key properties of (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 622.77 g/mol, XLogP of 11.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-pyren-2-ylanilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 59449275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).