2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

C28H26N4O — CID 54247868

IUPAC2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C28H26N4O/c1-31(2)25-11-5-21(6-12-25)9-15-27-17-23(24(19-29)20-30)18-28(33-27)16-10-22-7-13-26(14-8-22)32(3)4/h5-18H,1-4H3
InChIKeyQUOSAXMWQSSMJW-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.69
Rot. Bonds6

About 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile

2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 54247868) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID54247868
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1
InChIInChI=1S/C28H26N4O/c1-31(2)25-11-5-21(6-12-25)9-15-27-17-23(24(19-29)20-30)18-28(33-27)16-10-22-7-13-26(14-8-22)32(3)4/h5-18H,1-4H3
InChIKeyQUOSAXMWQSSMJW-UHFFFAOYSA-N
XLogP5.69
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile (CID 54247868) is 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is CN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)C=C(C=Cc3ccc(N(C)C)cc3)O2)cc1.
What is the InChIKey of 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is QUOSAXMWQSSMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-31(2)25-11-5-21(6-12-25)9-15-27-17-23(24(19-29)20-30)18-28(33-27)16-10-22-7-13-26(14-8-22)32(3)4/h5-18H,1-4H3.
What are the key properties of 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 434.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 54247868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).