2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile

C30H22N4O — CID 72753310

IUPAC2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H22N4O/c1-30(2)28(27(21-33)29(35-30)23(19-31)20-32)18-15-22-13-16-26(17-14-22)34(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18H,1-2H3
InChIKeyAJCOFSGQYILSOV-UHFFFAOYSA-N
MW454.53 g/mol
LogP7.10
Rot. Bonds5

About 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile

2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile (PubChem CID 72753310) has the molecular formula C30H22N4O and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
PubChem CID72753310
Molecular FormulaC30H22N4O
Molecular Weight454.53 g/mol
Exact Mass454.18
IUPAC Name2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H22N4O/c1-30(2)28(27(21-33)29(35-30)23(19-31)20-32)18-15-22-13-16-26(17-14-22)34(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18H,1-2H3
InChIKeyAJCOFSGQYILSOV-UHFFFAOYSA-N
XLogP7.10
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile (CID 72753310) is 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile?
The InChIKey is AJCOFSGQYILSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O/c1-30(2)28(27(21-33)29(35-30)23(19-31)20-32)18-15-22-13-16-26(17-14-22)34(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-18H,1-2H3.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile?
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile has a molecular weight of 454.53 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 72753310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).