2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

C34H37N5O — CID 118909826

IUPAC2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCN1C(=O)C(/C=C/c2ccc(N(CCCC)CCCC)cc2-c2ccccc2)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C34H37N5O/c1-4-7-19-38(20-8-5-2)29-17-15-27(31(22-29)26-13-11-10-12-14-26)16-18-30-32(25-37)33(28(23-35)24-36)39(34(30)40)21-9-6-3/h10-18,22H,4-9,19-21H2,1-3H3/b18-16+
InChIKeyTYSHIAJWJDTXDR-FBMGVBCBSA-N
MW531.70 g/mol
LogP7.54
Rot. Bonds13

About 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 118909826) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID118909826
Molecular FormulaC34H37N5O
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCN1C(=O)C(/C=C/c2ccc(N(CCCC)CCCC)cc2-c2ccccc2)=C(C#N)C1=C(C#N)C#N
InChIInChI=1S/C34H37N5O/c1-4-7-19-38(20-8-5-2)29-17-15-27(31(22-29)26-13-11-10-12-14-26)16-18-30-32(25-37)33(28(23-35)24-36)39(34(30)40)21-9-6-3/h10-18,22H,4-9,19-21H2,1-3H3/b18-16+
InChIKeyTYSHIAJWJDTXDR-FBMGVBCBSA-N
XLogP7.54
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.54
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-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 118909826) is 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CCCCN1C(=O)C(/C=C/c2ccc(N(CCCC)CCCC)cc2-c2ccccc2)=C(C#N)C1=C(C#N)C#N.
What is the InChIKey of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is TYSHIAJWJDTXDR-FBMGVBCBSA-N. The full InChI is InChI=1S/C34H37N5O/c1-4-7-19-38(20-8-5-2)29-17-15-27(31(22-29)26-13-11-10-12-14-26)16-18-30-32(25-37)33(28(23-35)24-36)39(34(30)40)21-9-6-3/h10-18,22H,4-9,19-21H2,1-3H3/b18-16+.
What are the key properties of 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 531.70 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 118909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).