2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate

C69H66N14O8S — CID 132542730

IUPAC2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
SMILESCCN(CC)c1ccc(/C=C/c2cc(-c3cn(CCCCn4cc(CCCOc5cc([N+](=O)[O-])ccc5/N=N/c5ccc(N(CCOC(=O)c6ccccc6)CCOC(=O)c6ccccc6)cc5)nn4)nn3)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C69H66N14O8S/c1-5-79(6-2)55-26-21-49(22-27-55)23-31-58-43-59(65(92-58)34-32-61-60(46-72)66(52(44-70)45-71)91-69(61,3)4)63-48-82(78-76-63)36-14-13-35-81-47-54(74-77-81)20-15-39-88-64-42-57(83(86)87)30-33-62(64)75-73-53-24-28-56(29-25-53)80(37-40-89-67(84)50-16-9-7-10-17-50)38-41-90-68(85)51-18-11-8-12-19-51/h7-12,16-19,21-34,42-43,47-48H,5-6,13-15,20,35-41H2,1-4H3/b31-23+,34-32+,75-73+
InChIKeyXYDWSTFZEKJIFC-LXBULJOTSA-N
MW1251.44 g/mol
LogP13.89
Rot. Bonds30

About 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate

2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate (PubChem CID 132542730) has the molecular formula C69H66N14O8S and a molecular weight of 1251.44 g/mol. Its IUPAC name is 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate.

Molecular Properties

Compound Name2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
PubChem CID132542730
Molecular FormulaC69H66N14O8S
Molecular Weight1251.44 g/mol
Exact Mass1250.49
IUPAC Name2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
SMILESCCN(CC)c1ccc(/C=C/c2cc(-c3cn(CCCCn4cc(CCCOc5cc([N+](=O)[O-])ccc5/N=N/c5ccc(N(CCOC(=O)c6ccccc6)CCOC(=O)c6ccccc6)cc5)nn4)nn3)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C69H66N14O8S/c1-5-79(6-2)55-26-21-49(22-27-55)23-31-58-43-59(65(92-58)34-32-61-60(46-72)66(52(44-70)45-71)91-69(61,3)4)63-48-82(78-76-63)36-14-13-35-81-47-54(74-77-81)20-15-39-88-64-42-57(83(86)87)30-33-62(64)75-73-53-24-28-56(29-25-53)80(37-40-89-67(84)50-16-9-7-10-17-50)38-41-90-68(85)51-18-11-8-12-19-51/h7-12,16-19,21-34,42-43,47-48H,5-6,13-15,20,35-41H2,1-4H3/b31-23+,34-32+,75-73+
InChIKeyXYDWSTFZEKJIFC-LXBULJOTSA-N
XLogP13.89
TPSA278.19 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.44
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate with MolForge

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Related Compounds

2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
CID 132542729
2-[4-[[2-[3-[1-[6-[3-(9,9-dihexylfluoren-2-yl)carbazol-9-yl]hexyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]-N-[2-(naphthalene-1-carbonyloxy)ethyl]anilino]ethyl naphthalene-1-carboxylate
CID 139213458
2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-N-[4-oxo-4-[4-(1,2,2-trifluoroethenoxy)phenyl]butyl]anilino]ethyl 4-(1,2,2-trifluoroethenoxy)benzoate
CID 89372438
2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate
CID 102176332
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(diethylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102526824
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate
CID 139213449
2-[3-cyano-5,5-dimethyl-4-[(E)-2-(3-nitrophenyl)ethenyl]furan-2-ylidene]propanedinitrile
CID 11045821
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-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
CID 59926070

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate?
The IUPAC name of 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate (CID 132542730) is 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate.
What is the SMILES notation for 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate?
The canonical SMILES for 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate is CCN(CC)c1ccc(/C=C/c2cc(-c3cn(CCCCn4cc(CCCOc5cc([N+](=O)[O-])ccc5/N=N/c5ccc(N(CCOC(=O)c6ccccc6)CCOC(=O)c6ccccc6)cc5)nn4)nn3)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1.
What is the InChIKey of 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate?
The InChIKey is XYDWSTFZEKJIFC-LXBULJOTSA-N. The full InChI is InChI=1S/C69H66N14O8S/c1-5-79(6-2)55-26-21-49(22-27-55)23-31-58-43-59(65(92-58)34-32-61-60(46-72)66(52(44-70)45-71)91-69(61,3)4)63-48-82(78-76-63)36-14-13-35-81-47-54(74-77-81)20-15-39-88-64-42-57(83(86)87)30-33-62(64)75-73-53-24-28-56(29-25-53)80(37-40-89-67(84)50-16-9-7-10-17-50)38-41-90-68(85)51-18-11-8-12-19-51/h7-12,16-19,21-34,42-43,47-48H,5-6,13-15,20,35-41H2,1-4H3/b31-23+,34-32+,75-73+.
What are the key properties of 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate?
2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate has a molecular weight of 1251.44 g/mol, XLogP of 13.89, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate is sourced from PubChem (CID 132542730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).