2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde

C70H78N8O5 — CID 160875256

IUPAC2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c(OC)c1.CCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)cc2)c(OC)c1
InChIInChI=1S/C35H38N4O2.C24H31NO2.C11H9N3O/c1-6-8-20-39(21-9-7-2)30-18-17-28(33(22-30)40-5)16-14-26-10-12-27(13-11-26)15-19-32-31(25-38)34(29(23-36)24-37)41-35(32,3)4;1-4-6-16-25(17-7-5-2)23-15-14-22(24(18-23)27-3)13-12-20-8-10-21(19-26)11-9-20;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h10-19,22H,6-9,20-21H2,1-5H3;8-15,18-19H,4-7,16-17H2,1-3H3;1-3H3/b16-14+,19-15+;13-12+;
InChIKeySMHOUXRBLUQRKY-BKZMDUJTSA-N
MW1111.44 g/mol
LogP16.24
Rot. Bonds23

About 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde

2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde (PubChem CID 160875256) has the molecular formula C70H78N8O5 and a molecular weight of 1111.44 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
PubChem CID160875256
Molecular FormulaC70H78N8O5
Molecular Weight1111.44 g/mol
Exact Mass1110.61
IUPAC Name2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c(OC)c1.CCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)cc2)c(OC)c1
InChIInChI=1S/C35H38N4O2.C24H31NO2.C11H9N3O/c1-6-8-20-39(21-9-7-2)30-18-17-28(33(22-30)40-5)16-14-26-10-12-27(13-11-26)15-19-32-31(25-38)34(29(23-36)24-37)41-35(32,3)4;1-4-6-16-25(17-7-5-2)23-15-14-22(24(18-23)27-3)13-12-20-8-10-21(19-26)11-9-20;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h10-19,22H,6-9,20-21H2,1-5H3;8-15,18-19H,4-7,16-17H2,1-3H3;1-3H3/b16-14+,19-15+;13-12+;
InChIKeySMHOUXRBLUQRKY-BKZMDUJTSA-N
XLogP16.24
TPSA203.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.44
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
CID 169423985
2-[3-cyano-4-[(1E,3E)-4-[5-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]thiophen-2-yl]buta-1,3-dienyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549543
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88550943
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
CID 88856805
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
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-(dibutylamino)-2-(oxiran-2-ylmethoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88857469
2-[3-cyano-4-[4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 86667572
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
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[(5E)-4-isocyano-5-(1-isocyanoethylidene)-2,2-dimethylfuran-3-yl]ethenyl]phenyl]ethenyl]-3-methoxyaniline
CID 148793658
2-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
(2E)-2-(1-cyanoethylidene)-4-[(1E,3E)-4-[4-(dibutylamino)-2-methoxyphenyl]buta-1,3-dienyl]-5-methyl-5-phenylfuran-3-carbonitrile
CID 88856839

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde (CID 160875256) is 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)cc2)c(OC)c1.CCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)cc2)c(OC)c1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde?
The InChIKey is SMHOUXRBLUQRKY-BKZMDUJTSA-N. The full InChI is InChI=1S/C35H38N4O2.C24H31NO2.C11H9N3O/c1-6-8-20-39(21-9-7-2)30-18-17-28(33(22-30)40-5)16-14-26-10-12-27(13-11-26)15-19-32-31(25-38)34(29(23-36)24-37)41-35(32,3)4;1-4-6-16-25(17-7-5-2)23-15-14-22(24(18-23)27-3)13-12-20-8-10-21(19-26)11-9-20;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3/h10-19,22H,6-9,20-21H2,1-5H3;8-15,18-19H,4-7,16-17H2,1-3H3;1-3H3/b16-14+,19-15+;13-12+;.
What are the key properties of 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde?
2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde has a molecular weight of 1111.44 g/mol, XLogP of 16.24, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 160875256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).