2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine

C34H48N4O — CID 173170969

IUPAC2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccccc1.CCCCC(CC)CC(N)C(CC)CCCC
InChIInChI=1S/C18H13N3O.C16H35N/c1-18(2)16(9-8-13-6-4-3-5-7-13)15(12-21)17(22-18)14(10-19)11-20;1-5-9-11-14(7-3)13-16(17)15(8-4)12-10-6-2/h3-9H,1-2H3;14-16H,5-13,17H2,1-4H3
InChIKeyNTWWLDICDBZRKQ-UHFFFAOYSA-N
MW528.79 g/mol
LogP8.77
Rot. Bonds13

About 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine

2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine (PubChem CID 173170969) has the molecular formula C34H48N4O and a molecular weight of 528.79 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine
PubChem CID173170969
Molecular FormulaC34H48N4O
Molecular Weight528.79 g/mol
Exact Mass528.38
IUPAC Name2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccccc1.CCCCC(CC)CC(N)C(CC)CCCC
InChIInChI=1S/C18H13N3O.C16H35N/c1-18(2)16(9-8-13-6-4-3-5-7-13)15(12-21)17(22-18)14(10-19)11-20;1-5-9-11-14(7-3)13-16(17)15(8-4)12-10-6-2/h3-9H,1-2H3;14-16H,5-13,17H2,1-4H3
InChIKeyNTWWLDICDBZRKQ-UHFFFAOYSA-N
XLogP8.77
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.79
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
2-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)naphthalen-1-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102145543
2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
CID 11045821
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
CID 89079052
2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549998
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[3-cyano-4-[(E)-2-(2-hydroxy-6-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138373964
2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 177458516
2-[3-cyano-4-[(E)-2-[5-(dimethylamino)thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102423654

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine (CID 173170969) is 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccccc1.CCCCC(CC)CC(N)C(CC)CCCC.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine?
The InChIKey is NTWWLDICDBZRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O.C16H35N/c1-18(2)16(9-8-13-6-4-3-5-7-13)15(12-21)17(22-18)14(10-19)11-20;1-5-9-11-14(7-3)13-16(17)15(8-4)12-10-6-2/h3-9H,1-2H3;14-16H,5-13,17H2,1-4H3.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine?
2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine has a molecular weight of 528.79 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-(2-phenylethenyl)furan-2-ylidene]propanedinitrile;5,8-diethyldodecan-6-amine is sourced from PubChem (CID 173170969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).