2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile

C64H53N6O4P — CID 91118277

IUPAC2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILESCCOP(=O)(Cc1cc(C#N)c(C=O)cc1C#N)OCC.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C50H38N4.C14H15N2O4P/c1-37-14-26-46(27-15-37)53(44-10-6-4-7-11-44)48-30-20-39(21-31-48)18-24-41-35-50(52-3)42(34-43(41)36-51)25-19-40-22-32-49(33-23-40)54(45-12-8-5-9-13-45)47-28-16-38(2)17-29-47;1-3-19-21(18,20-4-2)10-14-6-11(7-15)13(9-17)5-12(14)8-16/h4-35H,1-2H3;5-6,9H,3-4,10H2,1-2H3/b24-18+,25-19+;
InChIKeyYFMRMOZCTHIABR-OUGJSDAKSA-N
MW1001.14 g/mol
LogP17.01
Rot. Bonds17

About 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile

2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile (PubChem CID 91118277) has the molecular formula C64H53N6O4P and a molecular weight of 1001.14 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
PubChem CID91118277
Molecular FormulaC64H53N6O4P
Molecular Weight1001.14 g/mol
Exact Mass1000.39
IUPAC Name2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILESCCOP(=O)(Cc1cc(C#N)c(C=O)cc1C#N)OCC.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C50H38N4.C14H15N2O4P/c1-37-14-26-46(27-15-37)53(44-10-6-4-7-11-44)48-30-20-39(21-31-48)18-24-41-35-50(52-3)42(34-43(41)36-51)25-19-40-22-32-49(33-23-40)54(45-12-8-5-9-13-45)47-28-16-38(2)17-29-47;1-3-19-21(18,20-4-2)10-14-6-11(7-15)13(9-17)5-12(14)8-16/h4-35H,1-2H3;5-6,9H,3-4,10H2,1-2H3/b24-18+,25-19+;
InChIKeyYFMRMOZCTHIABR-OUGJSDAKSA-N
XLogP17.01
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.14
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane
CID 161203629
CID 159159041
CID 159159041
9,10-bis(diethoxyphosphorylmethyl)anthracene;4-(N-(4-formylphenyl)-4-methylanilino)benzaldehyde;methane;4-methyl-N-[4-[2-[10-(2-phenylethenyl)anthracen-9-yl]ethenyl]phenyl]-N-[4-(2-phenylethenyl)phenyl]aniline
CID 159250783
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile (CID 91118277) is 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile is CCOP(=O)(Cc1cc(C#N)c(C=O)cc1C#N)OCC.[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccccc3)c3ccc(C)cc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The InChIKey is YFMRMOZCTHIABR-OUGJSDAKSA-N. The full InChI is InChI=1S/C50H38N4.C14H15N2O4P/c1-37-14-26-46(27-15-37)53(44-10-6-4-7-11-44)48-30-20-39(21-31-48)18-24-41-35-50(52-3)42(34-43(41)36-51)25-19-40-22-32-49(33-23-40)54(45-12-8-5-9-13-45)47-28-16-38(2)17-29-47;1-3-19-21(18,20-4-2)10-14-6-11(7-15)13(9-17)5-12(14)8-16/h4-35H,1-2H3;5-6,9H,3-4,10H2,1-2H3/b24-18+,25-19+;.
What are the key properties of 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile has a molecular weight of 1001.14 g/mol, XLogP of 17.01, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 91118277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).