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

C26H31N5O — CID 102500049

IUPAC2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCCCN(CCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1
InChIInChI=1S/C26H31N5O/c1-3-5-7-9-15-31(16-10-8-6-4-2)22-13-11-20(12-14-22)24-23(19-29)25(30-26(24)32)21(17-27)18-28/h11-14H,3-10,15-16H2,1-2H3,(H,30,32)
InChIKeyKIDPTRMPHOXIID-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.36
Rot. Bonds12

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

2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 102500049) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID102500049
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCCCN(CCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1
InChIInChI=1S/C26H31N5O/c1-3-5-7-9-15-31(16-10-8-6-4-2)22-13-11-20(12-14-22)24-23(19-29)25(30-26(24)32)21(17-27)18-28/h11-14H,3-10,15-16H2,1-2H3,(H,30,32)
InChIKeyKIDPTRMPHOXIID-UHFFFAOYSA-N
XLogP5.36
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.36
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'}

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Related Compounds

2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54254080
2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 170850503
2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
CID 101291633
(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
CID 140607598
3-[4-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]-N-undecylanilino]propane-1-sulfonic acid
CID 102327082
2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54031814
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-diheptyl-4-methylaniline
CID 20558578
(5Z)-5-[[4-(dibutylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 11371998
4-[nonyl(pentyl)amino]phenol
CID 174874757
4-fluoro-N,N-dioctylaniline
CID 91747748
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 102500049) is 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CCCCCCN(CCCCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)NC2=O)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is KIDPTRMPHOXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-3-5-7-9-15-31(16-10-8-6-4-2)22-13-11-20(12-14-22)24-23(19-29)25(30-26(24)32)21(17-27)18-28/h11-14H,3-10,15-16H2,1-2H3,(H,30,32).
What are the key properties of 2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 429.57 g/mol, XLogP of 5.36, 12 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-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 102500049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).