(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid

C52H58N2O2 — CID 58660268

IUPAC(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
SMILES[C-]#[N+]/C(=C\C=C\c1ccc(N(c2ccc(-c3ccc(C(C)CCCCCC)cc3)cc2)c2ccc(-c3ccc(C(C)CCCCCC)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C52H58N2O2/c1-6-8-10-12-15-39(3)42-21-25-44(26-22-42)46-29-35-49(36-30-46)54(48-33-19-41(20-34-48)17-14-18-51(53-5)52(55)56)50-37-31-47(32-38-50)45-27-23-43(24-28-45)40(4)16-13-11-9-7-2/h14,17-40H,6-13,15-16H2,1-4H3,(H,55,56)/b17-14+,51-18-
InChIKeySUDACPBUGYBFFU-BFSHTRIHSA-N
MW743.05 g/mol
LogP15.54
Rot. Bonds20

About (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid

(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid (PubChem CID 58660268) has the molecular formula C52H58N2O2 and a molecular weight of 743.05 g/mol. Its IUPAC name is (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
PubChem CID58660268
Molecular FormulaC52H58N2O2
Molecular Weight743.05 g/mol
Exact Mass742.45
IUPAC Name(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
SMILES[C-]#[N+]/C(=C\C=C\c1ccc(N(c2ccc(-c3ccc(C(C)CCCCCC)cc3)cc2)c2ccc(-c3ccc(C(C)CCCCCC)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C52H58N2O2/c1-6-8-10-12-15-39(3)42-21-25-44(26-22-42)46-29-35-49(36-30-46)54(48-33-19-41(20-34-48)17-14-18-51(53-5)52(55)56)50-37-31-47(32-38-50)45-27-23-43(24-28-45)40(4)16-13-11-9-7-2/h14,17-40H,6-13,15-16H2,1-4H3,(H,55,56)/b17-14+,51-18-
InChIKeySUDACPBUGYBFFU-BFSHTRIHSA-N
XLogP15.54
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.05
LogP ≤ 515.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785
3-(4-heptan-2-ylphenyl)prop-2-enal
CID 175085661
(2E,4E)-2-cyano-5-[4-[4-(4-octylphenyl)-N-[4-(4-octylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid
CID 88857612
(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
CID 161190800
(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
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
(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
(2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid
CID 58660273
5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid
CID 76563703
(2E,4E)-5-[8-[(1E,3Z)-4-cyano-4-formyloxybuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-isocyanopenta-2,4-dienoic acid
CID 58202711
1-hexan-2-yl-4-phenylbenzene
CID 57161678
4-[(E)-2-[4-[(E)-2-[4-(4-butan-2-yl-N-(4-butan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-butan-2-ylphenyl)aniline
CID 59722331

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid (CID 58660268) is (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid is [C-]#[N+]/C(=C\C=C\c1ccc(N(c2ccc(-c3ccc(C(C)CCCCCC)cc3)cc2)c2ccc(-c3ccc(C(C)CCCCCC)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
The InChIKey is SUDACPBUGYBFFU-BFSHTRIHSA-N. The full InChI is InChI=1S/C52H58N2O2/c1-6-8-10-12-15-39(3)42-21-25-44(26-22-42)46-29-35-49(36-30-46)54(48-33-19-41(20-34-48)17-14-18-51(53-5)52(55)56)50-37-31-47(32-38-50)45-27-23-43(24-28-45)40(4)16-13-11-9-7-2/h14,17-40H,6-13,15-16H2,1-4H3,(H,55,56)/b17-14+,51-18-.
What are the key properties of (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid?
(2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid has a molecular weight of 743.05 g/mol, XLogP of 15.54, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-isocyano-5-[4-[4-(4-octan-2-ylphenyl)-N-[4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 58660268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).