(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid

C68H78N4O4 — CID 59858655

IUPAC(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc(N(c2ccc(CCCCCCCCCCCC)cc2)c2ccc(-c3ccc(N(c4ccc(/C=C(\C#N)C(=O)O)cc4)c4ccc(CCCCCCCCCCCC)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C68H78N4O4/c1-4-6-8-10-12-14-16-18-20-22-24-53-26-38-60(39-27-53)71(62-42-30-55(31-43-62)50-59(52-69)67(73)74)64-46-34-57(35-47-64)58-36-48-65(49-37-58)72(63-44-32-56(33-45-63)51-66(70-3)68(75)76)61-40-28-54(29-41-61)25-23-21-19-17-15-13-11-9-7-5-2/h26-51H,4-25H2,1-2H3,(H,73,74)(H,75,76)/b59-50+,66-51+
InChIKeyDMUKELWENMSQAK-HRSAVWQCSA-N
MW1015.40 g/mol
LogP19.56
Rot. Bonds33

About (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 59858655) has the molecular formula C68H78N4O4 and a molecular weight of 1015.40 g/mol. Its IUPAC name is (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
PubChem CID59858655
Molecular FormulaC68H78N4O4
Molecular Weight1015.40 g/mol
Exact Mass1014.60
IUPAC Name(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C/c1ccc(N(c2ccc(CCCCCCCCCCCC)cc2)c2ccc(-c3ccc(N(c4ccc(/C=C(\C#N)C(=O)O)cc4)c4ccc(CCCCCCCCCCCC)cc4)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C68H78N4O4/c1-4-6-8-10-12-14-16-18-20-22-24-53-26-38-60(39-27-53)71(62-42-30-55(31-43-62)50-59(52-69)67(73)74)64-46-34-57(35-47-64)58-36-48-65(49-37-58)72(63-44-32-56(33-45-63)51-66(70-3)68(75)76)61-40-28-54(29-41-61)25-23-21-19-17-15-13-11-9-7-5-2/h26-51H,4-25H2,1-2H3,(H,73,74)(H,75,76)/b59-50+,66-51+
InChIKeyDMUKELWENMSQAK-HRSAVWQCSA-N
XLogP19.56
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.40
LogP ≤ 519.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

3-[4-[N-[4-[2,2-bis(4-pentylphenyl)ethenyl]phenyl]-4-(2-carboxy-2-cyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 72579962
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
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
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
(E)-3-[4-[N-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-4-[(E)-2-carboxy-2-isocyanoethenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 59765904
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
CID 134460992
(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-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(Z)-3-[4-[N-[4-[(E)-2-carboxy-2-cyanoethenyl]phenyl]-4-(2-isocyanoethenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 88944894

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid (CID 59858655) is (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid is [C-]#[N+]/C(=C/c1ccc(N(c2ccc(CCCCCCCCCCCC)cc2)c2ccc(-c3ccc(N(c4ccc(/C=C(\C#N)C(=O)O)cc4)c4ccc(CCCCCCCCCCCC)cc4)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is DMUKELWENMSQAK-HRSAVWQCSA-N. The full InChI is InChI=1S/C68H78N4O4/c1-4-6-8-10-12-14-16-18-20-22-24-53-26-38-60(39-27-53)71(62-42-30-55(31-43-62)50-59(52-69)67(73)74)64-46-34-57(35-47-64)58-36-48-65(49-37-58)72(63-44-32-56(33-45-63)51-66(70-3)68(75)76)61-40-28-54(29-41-61)25-23-21-19-17-15-13-11-9-7-5-2/h26-51H,4-25H2,1-2H3,(H,73,74)(H,75,76)/b59-50+,66-51+.
What are the key properties of (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 1015.40 g/mol, XLogP of 19.56, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 59858655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).