tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate

C60H54N12O6 — CID 102471911

IUPACtris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
SMILESCCN(CCOC(=O)c1cc(C(=O)OCCN(CC)c2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc(C(=O)OCCN(CC)c2ccc(/N=N/c3ccc(C#N)cc3)cc2)c1)c1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C60H54N12O6/c1-4-70(55-25-19-52(20-26-55)67-64-49-13-7-43(40-61)8-14-49)31-34-76-58(73)46-37-47(59(74)77-35-32-71(5-2)56-27-21-53(22-28-56)68-65-50-15-9-44(41-62)10-16-50)39-48(38-46)60(75)78-36-33-72(6-3)57-29-23-54(24-30-57)69-66-51-17-11-45(42-63)12-18-51/h7-30,37-39H,4-6,31-36H2,1-3H3/b67-64+,68-65+,69-66+
InChIKeyBVQIJDGKJVMXGF-DNQNZXESSA-N
MW1039.17 g/mol
LogP13.60
Rot. Bonds24

About tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate

tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate (PubChem CID 102471911) has the molecular formula C60H54N12O6 and a molecular weight of 1039.17 g/mol. Its IUPAC name is tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
PubChem CID102471911
Molecular FormulaC60H54N12O6
Molecular Weight1039.17 g/mol
Exact Mass1038.43
IUPAC Nametris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
SMILESCCN(CCOC(=O)c1cc(C(=O)OCCN(CC)c2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc(C(=O)OCCN(CC)c2ccc(/N=N/c3ccc(C#N)cc3)cc2)c1)c1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C60H54N12O6/c1-4-70(55-25-19-52(20-26-55)67-64-49-13-7-43(40-61)8-14-49)31-34-76-58(73)46-37-47(59(74)77-35-32-71(5-2)56-27-21-53(22-28-56)68-65-50-15-9-44(41-62)10-16-50)39-48(38-46)60(75)78-36-33-72(6-3)57-29-23-54(24-30-57)69-66-51-17-11-45(42-63)12-18-51/h7-30,37-39H,4-6,31-36H2,1-3H3/b67-64+,68-65+,69-66+
InChIKeyBVQIJDGKJVMXGF-DNQNZXESSA-N
XLogP13.60
TPSA234.15 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.17
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
CID 22088271
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate
CID 20841800
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378

Frequently Asked Questions

What is the IUPAC name of tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate (CID 102471911) is tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate is CCN(CCOC(=O)c1cc(C(=O)OCCN(CC)c2ccc(/N=N/c3ccc(C#N)cc3)cc2)cc(C(=O)OCCN(CC)c2ccc(/N=N/c3ccc(C#N)cc3)cc2)c1)c1ccc(/N=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate?
The InChIKey is BVQIJDGKJVMXGF-DNQNZXESSA-N. The full InChI is InChI=1S/C60H54N12O6/c1-4-70(55-25-19-52(20-26-55)67-64-49-13-7-43(40-61)8-14-49)31-34-76-58(73)46-37-47(59(74)77-35-32-71(5-2)56-27-21-53(22-28-56)68-65-50-15-9-44(41-62)10-16-50)39-48(38-46)60(75)78-36-33-72(6-3)57-29-23-54(24-30-57)69-66-51-17-11-45(42-63)12-18-51/h7-30,37-39H,4-6,31-36H2,1-3H3/b67-64+,68-65+,69-66+.
What are the key properties of tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate?
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate has a molecular weight of 1039.17 g/mol, XLogP of 13.60, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 102471911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).