2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile

C32H27N5O — CID 101291633

IUPAC2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1NC(=O)C(c2ccc(N(CCCc3ccccc3)CCCc3ccccc3)cc2)=C1C#N
InChIInChI=1S/C32H27N5O/c33-21-27(22-34)31-29(23-35)30(32(38)36-31)26-15-17-28(18-16-26)37(19-7-13-24-9-3-1-4-10-24)20-8-14-25-11-5-2-6-12-25/h1-6,9-12,15-18H,7-8,13-14,19-20H2,(H,36,38)
InChIKeyXPADTIHVVAKKLT-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.47
Rot. Bonds10

About 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile

2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 101291633) has the molecular formula C32H27N5O and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID101291633
Molecular FormulaC32H27N5O
Molecular Weight497.60 g/mol
Exact Mass497.22
IUPAC Name2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1NC(=O)C(c2ccc(N(CCCc3ccccc3)CCCc3ccccc3)cc2)=C1C#N
InChIInChI=1S/C32H27N5O/c33-21-27(22-34)31-29(23-35)30(32(38)36-31)26-15-17-28(18-16-26)37(19-7-13-24-9-3-1-4-10-24)20-8-14-25-11-5-2-6-12-25/h1-6,9-12,15-18H,7-8,13-14,19-20H2,(H,36,38)
InChIKeyXPADTIHVVAKKLT-UHFFFAOYSA-N
XLogP5.47
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.47
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 102500049
2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54031814
N,N-bis(5-phenylpentyl)aniline
CID 173233703
2-[3-cyano-4-[2-methoxy-4-(methylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 20715460
2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
N'-phenyl-N'-(4-phenylbutyl)propane-1,3-diamine
CID 114333029
4-[3-cyano-N-[2-(4-cyanophenyl)ethyl]anilino]butanoic acid
CID 70065593
3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile
CID 86614031
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
N-benzyl-N-(5-phenylpentyl)aniline
CID 18790289
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
2-(3-oxoisoindol-1-ylidene)-3-phenylpropanenitrile
CID 91526450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile (CID 101291633) is 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile is N#CC(C#N)=C1NC(=O)C(c2ccc(N(CCCc3ccccc3)CCCc3ccccc3)cc2)=C1C#N.
What is the InChIKey of 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is XPADTIHVVAKKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O/c33-21-27(22-34)31-29(23-35)30(32(38)36-31)26-15-17-28(18-16-26)37(19-7-13-24-9-3-1-4-10-24)20-8-14-25-11-5-2-6-12-25/h1-6,9-12,15-18H,7-8,13-14,19-20H2,(H,36,38).
What are the key properties of 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 497.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 101291633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).