(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid

C46H34N2O2 — CID 177444686

IUPAC(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid
SMILESC=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C/C=C(/C#N)C(=O)O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H34N2O2/c1-3-33-10-26-43(27-11-33)48(44-28-12-34(4-2)13-29-44)45-30-24-41(25-31-45)40-22-20-39(21-23-40)38-18-16-37(17-19-38)36-14-8-35(9-15-36)6-5-7-42(32-47)46(49)50/h3-31H,1-2H2,(H,49,50)/b6-5+,42-7-
InChIKeyVRSLJTGEJXGZTH-ZNOCNJQASA-N
MW646.79 g/mol
LogP11.99
Rot. Bonds11

About (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid

(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid (PubChem CID 177444686) has the molecular formula C46H34N2O2 and a molecular weight of 646.79 g/mol. Its IUPAC name is (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid
PubChem CID177444686
Molecular FormulaC46H34N2O2
Molecular Weight646.79 g/mol
Exact Mass646.26
IUPAC Name(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid
SMILESC=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C/C=C(/C#N)C(=O)O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H34N2O2/c1-3-33-10-26-43(27-11-33)48(44-28-12-34(4-2)13-29-44)45-30-24-41(25-31-45)40-22-20-39(21-23-40)38-18-16-37(17-19-38)36-14-8-35(9-15-36)6-5-7-42(32-47)46(49)50/h3-31H,1-2H2,(H,49,50)/b6-5+,42-7-
InChIKeyVRSLJTGEJXGZTH-ZNOCNJQASA-N
XLogP11.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 511.99
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
(2E,4E)-5-[4-[bis(9H-fluoren-2-yl)amino]phenyl]-2-cyanopenta-2,4-dienoic acid
CID 88857502
(2E,4E)-2-cyano-5-[4-(N-[9,9-dimethyl-7-[7-(N-phenylanilino)-9H-fluoren-2-yl]fluoren-2-yl]anilino)phenyl]penta-2,4-dienoic acid
CID 143197478
4-[2-[4-(4-ethenylphenyl)phenyl]ethenyl]-N,N-diphenylaniline
CID 142226896
(E)-3-[4-[(E)-2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]ethenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 102261433
5-(4-butoxyphenyl)-2-cyanopenta-2,4-dienoic acid
CID 54015737
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894
4-ethenyl-N,N-diphenylaniline;4-ethenyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 162186031
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-bis[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]aniline
CID 87948560
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid (CID 177444686) is (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid is C=Cc1ccc(N(c2ccc(C=C)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C/C=C(/C#N)C(=O)O)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid?
The InChIKey is VRSLJTGEJXGZTH-ZNOCNJQASA-N. The full InChI is InChI=1S/C46H34N2O2/c1-3-33-10-26-43(27-11-33)48(44-28-12-34(4-2)13-29-44)45-30-24-41(25-31-45)40-22-20-39(21-23-40)38-18-16-37(17-19-38)36-14-8-35(9-15-36)6-5-7-42(32-47)46(49)50/h3-31H,1-2H2,(H,49,50)/b6-5+,42-7-.
What are the key properties of (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid?
(2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid has a molecular weight of 646.79 g/mol, XLogP of 11.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-cyano-5-[4-[4-[4-[4-(4-ethenyl-N-(4-ethenylphenyl)anilino)phenyl]phenyl]phenyl]phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 177444686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).