6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile

C41H26N4O4 — CID 54028342

IUPAC6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C=C=CC=Cc2c(-c3ccccc3)c(C#N)c(=O)n(-c3ccccc3)c2O)c(=O)n(-c2ccccc2)c1O
InChIInChI=1S/C41H26N4O4/c1-43-37-36(29-19-9-3-10-20-29)33(39(47)45(41(37)49)31-23-13-5-14-24-31)26-16-6-15-25-32-35(28-17-7-2-8-18-28)34(27-42)40(48)44(38(32)46)30-21-11-4-12-22-30/h2-15,17-26,46,49H
InChIKeyUYJHFLXAIAUJPU-UHFFFAOYSA-N
MW638.68 g/mol
LogP8.04
Rot. Bonds7

About 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile

6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile (PubChem CID 54028342) has the molecular formula C41H26N4O4 and a molecular weight of 638.68 g/mol. Its IUPAC name is 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile
PubChem CID54028342
Molecular FormulaC41H26N4O4
Molecular Weight638.68 g/mol
Exact Mass638.20
IUPAC Name6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C=C=CC=Cc2c(-c3ccccc3)c(C#N)c(=O)n(-c3ccccc3)c2O)c(=O)n(-c2ccccc2)c1O
InChIInChI=1S/C41H26N4O4/c1-43-37-36(29-19-9-3-10-20-29)33(39(47)45(41(37)49)31-23-13-5-14-24-31)26-16-6-15-25-32-35(28-17-7-2-8-18-28)34(27-42)40(48)44(38(32)46)30-21-11-4-12-22-30/h2-15,17-26,46,49H
InChIKeyUYJHFLXAIAUJPU-UHFFFAOYSA-N
XLogP8.04
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
CID 90909601
2-amino-1-[4-(2-amino-3,5-dicyano-6-oxo-4-phenyl-1-pyridinyl)phenyl]-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 139225060
3-amino-4-hydroxy-6-oxo-5-phenyl-1H-pyrrolo[3,4-c]pyridine-7-carbonitrile
CID 158652488
6-hydroxy-5-[(E,3Z)-3-[1-(2-hydroxyethyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-4-methyl-2-oxo-1-phenylpyridine-3-carbonitrile
CID 135671169
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
3-[[1-[4-[3-[[3-[bis(2-ethylhexyl)carbamoyl]phenyl]diazenyl]-2-hydroxy-5-isocyano-6-oxo-4-phenyl-1-pyridinyl]phenyl]-5-cyano-6-oxo-4-phenyl-3-pyridinyl]diazenyl]-N,N-bis(2-ethylhexyl)benzamide
CID 160932644
1-butyl-5-[3-(1-butyl-6-hydroxy-5-isocyano-2-oxo-4-pentyl-3-pyridinyl)propa-1,2-dienyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 90749934
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 102521339
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile (CID 54028342) is 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C=C=CC=Cc2c(-c3ccccc3)c(C#N)c(=O)n(-c3ccccc3)c2O)c(=O)n(-c2ccccc2)c1O.
What is the InChIKey of 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile?
The InChIKey is UYJHFLXAIAUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O4/c1-43-37-36(29-19-9-3-10-20-29)33(39(47)45(41(37)49)31-23-13-5-14-24-31)26-16-6-15-25-32-35(28-17-7-2-8-18-28)34(27-42)40(48)44(38(32)46)30-21-11-4-12-22-30/h2-15,17-26,46,49H.
What are the key properties of 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile?
6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile has a molecular weight of 638.68 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[5-(6-hydroxy-5-isocyano-2-oxo-1,4-diphenyl-3-pyridinyl)penta-1,3,4-trienyl]-2-oxo-1,4-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 54028342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).