(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid

C81H58N2O3 — CID 102345701

IUPAC(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1ccc(C/C=C/c2ccc(N(c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)cc2)o1)C(=O)O
InChIInChI=1S/C81H58N2O3/c82-57-71(81(84)85)56-76-55-54-75(86-76)33-19-20-58-34-48-72(49-35-58)83(73-50-44-61(45-51-73)59-36-40-69(41-37-59)79(67-29-15-5-16-30-67)77(63-21-7-1-8-22-63)64-23-9-2-10-24-64)74-52-46-62(47-53-74)60-38-42-70(43-39-60)80(68-31-17-6-18-32-68)78(65-25-11-3-12-26-65)66-27-13-4-14-28-66/h1-32,34-56H,33H2,(H,84,85)/b20-19+,71-56-
InChIKeyRQUGVORFVILSBO-WOACUIJXSA-N
MW1107.37 g/mol
LogP20.35
Rot. Bonds18

About (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid (PubChem CID 102345701) has the molecular formula C81H58N2O3 and a molecular weight of 1107.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid
PubChem CID102345701
Molecular FormulaC81H58N2O3
Molecular Weight1107.37 g/mol
Exact Mass1106.44
IUPAC Name(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid
SMILESN#C/C(=C/c1ccc(C/C=C/c2ccc(N(c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)cc2)o1)C(=O)O
InChIInChI=1S/C81H58N2O3/c82-57-71(81(84)85)56-76-55-54-75(86-76)33-19-20-58-34-48-72(49-35-58)83(73-50-44-61(45-51-73)59-36-40-69(41-37-59)79(67-29-15-5-16-30-67)77(63-21-7-1-8-22-63)64-23-9-2-10-24-64)74-52-46-62(47-53-74)60-38-42-70(43-39-60)80(68-31-17-6-18-32-68)78(65-25-11-3-12-26-65)66-27-13-4-14-28-66/h1-32,34-56H,33H2,(H,84,85)/b20-19+,71-56-
InChIKeyRQUGVORFVILSBO-WOACUIJXSA-N
XLogP20.35
TPSA77.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.37
LogP ≤ 520.35
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': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid with MolForge

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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
(E)-2-cyano-3-[2-phenyl-4-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 177431049
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
(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
(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
(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
(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-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
8-[2-[(Z)-2-carboxy-2-cyanoethenyl]-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]octanoic acid
CID 142470377
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid (CID 102345701) is (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid is N#C/C(=C/c1ccc(C/C=C/c2ccc(N(c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)cc3)cc2)o1)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is RQUGVORFVILSBO-WOACUIJXSA-N. The full InChI is InChI=1S/C81H58N2O3/c82-57-71(81(84)85)56-76-55-54-75(86-76)33-19-20-58-34-48-72(49-35-58)83(73-50-44-61(45-51-73)59-36-40-69(41-37-59)79(67-29-15-5-16-30-67)77(63-21-7-1-8-22-63)64-23-9-2-10-24-64)74-52-46-62(47-53-74)60-38-42-70(43-39-60)80(68-31-17-6-18-32-68)78(65-25-11-3-12-26-65)66-27-13-4-14-28-66/h1-32,34-56H,33H2,(H,84,85)/b20-19+,71-56-.
What are the key properties of (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 1107.37 g/mol, XLogP of 20.35, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[5-[(E)-3-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]-N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino]phenyl]prop-2-enyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102345701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).