2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

C30H39N5O — CID 54254080

IUPAC2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1
InChIInChI=1S/C30H39N5O/c1-3-5-7-9-11-13-19-35(20-14-12-10-8-6-4-2)26-17-15-24(16-18-26)28-27(23-33)29(34-30(28)36)25(21-31)22-32/h15-18H,3-14,19-20H2,1-2H3,(H,34,36)
InChIKeyQYUDPBPKKANCCQ-UHFFFAOYSA-N
MW485.68 g/mol
LogP6.92
Rot. Bonds16

About 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 54254080) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID54254080
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC Name2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1
InChIInChI=1S/C30H39N5O/c1-3-5-7-9-11-13-19-35(20-14-12-10-8-6-4-2)26-17-15-24(16-18-26)28-27(23-33)29(34-30(28)36)25(21-31)22-32/h15-18H,3-14,19-20H2,1-2H3,(H,34,36)
InChIKeyQYUDPBPKKANCCQ-UHFFFAOYSA-N
XLogP6.92
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 54254080) is 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CCCCCCCCN(CCCCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is QYUDPBPKKANCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c1-3-5-7-9-11-13-19-35(20-14-12-10-8-6-4-2)26-17-15-24(16-18-26)28-27(23-33)29(34-30(28)36)25(21-31)22-32/h15-18H,3-14,19-20H2,1-2H3,(H,34,36).
What are the key properties of 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 485.68 g/mol, XLogP of 6.92, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 54254080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).