(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C76H79N3O3S — CID 102431139

IUPAC(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCOc1c(/C=C/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc(-c2cc(CCCCCC)c(/C=C(\C#N)C(=O)O)s2)cc1/C=C/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C76H79N3O3S/c1-7-9-11-13-14-20-50-82-75-63(24-18-16-21-60-34-46-71(47-35-60)78(67-38-26-56(3)27-39-67)68-40-28-57(4)29-41-68)51-65(74-53-62(23-15-12-10-8-2)73(83-74)54-66(55-77)76(80)81)52-64(75)25-19-17-22-61-36-48-72(49-37-61)79(69-42-30-58(5)31-43-69)70-44-32-59(6)33-45-70/h16-19,21-22,24-49,51-54H,7-15,20,23,50H2,1-6H3,(H,80,81)/b21-16+,22-17+,24-18+,25-19+,66-54+
InChIKeyAYSNLEJTARIFLX-UKMVHONWSA-N
MW1114.55 g/mol
LogP21.90
Rot. Bonds28

About (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 102431139) has the molecular formula C76H79N3O3S and a molecular weight of 1114.55 g/mol. Its IUPAC name is (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID102431139
Molecular FormulaC76H79N3O3S
Molecular Weight1114.55 g/mol
Exact Mass1113.58
IUPAC Name(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCOc1c(/C=C/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc(-c2cc(CCCCCC)c(/C=C(\C#N)C(=O)O)s2)cc1/C=C/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C76H79N3O3S/c1-7-9-11-13-14-20-50-82-75-63(24-18-16-21-60-34-46-71(47-35-60)78(67-38-26-56(3)27-39-67)68-40-28-57(4)29-41-68)51-65(74-53-62(23-15-12-10-8-2)73(83-74)54-66(55-77)76(80)81)52-64(75)25-19-17-22-61-36-48-72(49-37-61)79(69-42-30-58(5)31-43-69)70-44-32-59(6)33-45-70/h16-19,21-22,24-49,51-54H,7-15,20,23,50H2,1-6H3,(H,80,81)/b21-16+,22-17+,24-18+,25-19+,66-54+
InChIKeyAYSNLEJTARIFLX-UKMVHONWSA-N
XLogP21.90
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.55
LogP ≤ 521.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 102431139) is (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCCCOc1c(/C=C/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc(-c2cc(CCCCCC)c(/C=C(\C#N)C(=O)O)s2)cc1/C=C/C=C/c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is AYSNLEJTARIFLX-UKMVHONWSA-N. The full InChI is InChI=1S/C76H79N3O3S/c1-7-9-11-13-14-20-50-82-75-63(24-18-16-21-60-34-46-71(47-35-60)78(67-38-26-56(3)27-39-67)68-40-28-57(4)29-41-68)51-65(74-53-62(23-15-12-10-8-2)73(83-74)54-66(55-77)76(80)81)52-64(75)25-19-17-22-61-36-48-72(49-37-61)79(69-42-30-58(5)31-43-69)70-44-32-59(6)33-45-70/h16-19,21-22,24-49,51-54H,7-15,20,23,50H2,1-6H3,(H,80,81)/b21-16+,22-17+,24-18+,25-19+,66-54+.
What are the key properties of (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1114.55 g/mol, XLogP of 21.90, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102431139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).