2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile

C60H40N6O3 — CID 162074899

IUPAC2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)oc2c1.O=Cc1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)oc2c1.[C-]#[N+]CC#N
InChIInChI=1S/C30H19N3O.C27H19NO2.C3H2N2/c31-20-23(21-32)17-22-11-12-25-19-30(34-29(25)18-22)24-13-15-28(16-14-24)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27;29-19-20-11-12-22-18-27(30-26(22)17-20)21-13-15-25(16-14-21)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-5-3-2-4/h1-19H;1-19H;3H2
InChIKeyZBORGQZTZGSBAC-UHFFFAOYSA-N
MW893.02 g/mol
LogP15.81
Rot. Bonds10

About 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile

2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile (PubChem CID 162074899) has the molecular formula C60H40N6O3 and a molecular weight of 893.02 g/mol. Its IUPAC name is 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile
PubChem CID162074899
Molecular FormulaC60H40N6O3
Molecular Weight893.02 g/mol
Exact Mass892.32
IUPAC Name2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)oc2c1.O=Cc1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)oc2c1.[C-]#[N+]CC#N
InChIInChI=1S/C30H19N3O.C27H19NO2.C3H2N2/c31-20-23(21-32)17-22-11-12-25-19-30(34-29(25)18-22)24-13-15-28(16-14-24)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27;29-19-20-11-12-22-18-27(30-26(22)17-20)21-13-15-25(16-14-21)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-5-3-2-4/h1-19H;1-19H;3H2
InChIKeyZBORGQZTZGSBAC-UHFFFAOYSA-N
XLogP15.81
TPSA125.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 161332351
4-[6-(N-phenylanilino)-1-benzofuran-2-yl]benzaldehyde
CID 129115838
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 158252401
2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1-benzofuran-6-carbaldehyde
CID 147855025
(Z)-2-(methyliminomethyl)-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-en-1-ol
CID 153392928
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde
CID 159083533
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403
4-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenylaniline
CID 164744662
2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
CID 129115921
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
4-[5-[4-(N-phenylanilino)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
CID 11235423
2-[[3-[[7-(diethylamino)-2-oxochromen-3-yl]methyl]phenyl]methylidene]propanedinitrile
CID 58793476

Frequently Asked Questions

What is the IUPAC name of 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile?
The IUPAC name of 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile (CID 162074899) is 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)oc2c1.O=Cc1ccc2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)oc2c1.[C-]#[N+]CC#N.
What is the InChIKey of 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile?
The InChIKey is ZBORGQZTZGSBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O.C27H19NO2.C3H2N2/c31-20-23(21-32)17-22-11-12-25-19-30(34-29(25)18-22)24-13-15-28(16-14-24)33(26-7-3-1-4-8-26)27-9-5-2-6-10-27;29-19-20-11-12-22-18-27(30-26(22)17-20)21-13-15-25(16-14-21)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24;1-5-3-2-4/h1-19H;1-19H;3H2.
What are the key properties of 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile?
2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile has a molecular weight of 893.02 g/mol, XLogP of 15.81, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile is sourced from PubChem (CID 162074899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).