2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C45H51N5OS — CID 132917317

IUPAC2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(N2c3cc(C)c(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)cc3C(C)CC2(C)C)cc1
InChIInChI=1S/C45H51N5OS/c1-9-11-23-49(24-12-10-2)35-14-16-36(17-15-35)50-42-25-31(3)33(26-39(42)32(4)27-44(50,5)6)13-18-37-19-20-38(52-37)21-22-41-40(30-48)43(34(28-46)29-47)51-45(41,7)8/h13-22,25-26,32H,9-12,23-24,27H2,1-8H3/b18-13+,22-21+
InChIKeyPJFLCHNLSHKCAX-UBIDFSEFSA-N
MW710.00 g/mol
LogP12.00
Rot. Bonds12

About 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 132917317) has the molecular formula C45H51N5OS and a molecular weight of 710.00 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID132917317
Molecular FormulaC45H51N5OS
Molecular Weight710.00 g/mol
Exact Mass709.38
IUPAC Name2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(N2c3cc(C)c(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)cc3C(C)CC2(C)C)cc1
InChIInChI=1S/C45H51N5OS/c1-9-11-23-49(24-12-10-2)35-14-16-36(17-15-35)50-42-25-31(3)33(26-39(42)32(4)27-44(50,5)6)13-18-37-19-20-38(52-37)21-22-41-40(30-48)43(34(28-46)29-47)51-45(41,7)8/h13-22,25-26,32H,9-12,23-24,27H2,1-8H3/b18-13+,22-21+
InChIKeyPJFLCHNLSHKCAX-UBIDFSEFSA-N
XLogP12.00
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.00
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge

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Related Compounds

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
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-[(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-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
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-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88857407
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88857406
2-[4-[(E)-2-[5-[(E)-2-[4-[bis(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 138594042
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)naphthalen-1-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102145543
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-[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-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 132917317) is 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(N2c3cc(C)c(/C=C/c4ccc(/C=C/C5=C(C#N)C(=C(C#N)C#N)OC5(C)C)s4)cc3C(C)CC2(C)C)cc1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is PJFLCHNLSHKCAX-UBIDFSEFSA-N. The full InChI is InChI=1S/C45H51N5OS/c1-9-11-23-49(24-12-10-2)35-14-16-36(17-15-35)50-42-25-31(3)33(26-39(42)32(4)27-44(50,5)6)13-18-37-19-20-38(52-37)21-22-41-40(30-48)43(34(28-46)29-47)51-45(41,7)8/h13-22,25-26,32H,9-12,23-24,27H2,1-8H3/b18-13+,22-21+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 710.00 g/mol, XLogP of 12.00, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[5-[(E)-2-[1-[4-(dibutylamino)phenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 132917317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).