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

C63H57N11O8S — CID 132542729

IUPAC2-[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
SMILESCCN(CCn1cc(CCCOc2cc([N+](=O)[O-])ccc2/N=N/c2ccc(N(CCOC(=O)c3ccccc3)CCOC(=O)c3ccccc3)cc2)nn1)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C63H57N11O8S/c1-4-71(51-22-17-45(18-23-51)19-27-54-28-29-55(83-54)30-31-57-56(43-66)60(48(41-64)42-65)82-63(57,2)3)33-34-73-44-50(68-70-73)16-11-37-79-59-40-53(74(77)78)26-32-58(59)69-67-49-20-24-52(25-21-49)72(35-38-80-61(75)46-12-7-5-8-13-46)36-39-81-62(76)47-14-9-6-10-15-47/h5-10,12-15,17-32,40,44H,4,11,16,33-39H2,1-3H3/b27-19+,31-30+,69-67+
InChIKeyZJAMBWCSBQMZMJ-BXCAMEHQSA-N
MW1128.28 g/mol
LogP12.84
Rot. Bonds26

About 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

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 (PubChem CID 132542729) has the molecular formula C63H57N11O8S and a molecular weight of 1128.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID132542729
Molecular FormulaC63H57N11O8S
Molecular Weight1128.28 g/mol
Exact Mass1127.41
IUPAC Name2-[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
SMILESCCN(CCn1cc(CCCOc2cc([N+](=O)[O-])ccc2/N=N/c2ccc(N(CCOC(=O)c3ccccc3)CCOC(=O)c3ccccc3)cc2)nn1)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
InChIInChI=1S/C63H57N11O8S/c1-4-71(51-22-17-45(18-23-51)19-27-54-28-29-55(83-54)30-31-57-56(43-66)60(48(41-64)42-65)82-63(57,2)3)33-34-73-44-50(68-70-73)16-11-37-79-59-40-53(74(77)78)26-32-58(59)69-67-49-20-24-52(25-21-49)72(35-38-80-61(75)46-12-7-5-8-13-46)36-39-81-62(76)47-14-9-6-10-15-47/h5-10,12-15,17-32,40,44H,4,11,16,33-39H2,1-3H3/b27-19+,31-30+,69-67+
InChIKeyZJAMBWCSBQMZMJ-BXCAMEHQSA-N
XLogP12.84
TPSA247.48 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.28
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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-[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 with MolForge

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Related Compounds

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
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-[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-[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-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
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-[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-[(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-[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-[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-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCn1cc(CCCOc2cc([N+](=O)[O-])ccc2/N=N/c2ccc(N(CCOC(=O)c3ccccc3)CCOC(=O)c3ccccc3)cc2)nn1)c1ccc(/C=C/c2ccc(/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-[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?
The InChIKey is ZJAMBWCSBQMZMJ-BXCAMEHQSA-N. The full InChI is InChI=1S/C63H57N11O8S/c1-4-71(51-22-17-45(18-23-51)19-27-54-28-29-55(83-54)30-31-57-56(43-66)60(48(41-64)42-65)82-63(57,2)3)33-34-73-44-50(68-70-73)16-11-37-79-59-40-53(74(77)78)26-32-58(59)69-67-49-20-24-52(25-21-49)72(35-38-80-61(75)46-12-7-5-8-13-46)36-39-81-62(76)47-14-9-6-10-15-47/h5-10,12-15,17-32,40,44H,4,11,16,33-39H2,1-3H3/b27-19+,31-30+,69-67+.
What are the key properties of 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?
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 has a molecular weight of 1128.28 g/mol, XLogP of 12.84, 26 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132542729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).