2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate

C47H65N13O4 — CID 136632106

IUPAC2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3ncnc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)n3)c2N)c1
InChIInChI=1S/C47H65N13O4/c1-11-15-19-30(13-3)27-63-42(61)32-21-17-23-34(25-32)53-55-36-38(46(5,6)7)57-59(40(36)48)44-50-29-51-45(52-44)60-41(49)37(39(58-60)47(8,9)10)56-54-35-24-18-22-33(26-35)43(62)64-28-31(14-4)20-16-12-2/h17-18,21-26,29-31H,11-16,19-20,27-28,48-49H2,1-10H3/b55-53+,56-54+
InChIKeyVMPLPMKNNODWQA-DSZBTAPASA-N
MW876.12 g/mol
LogP11.58
Rot. Bonds20

About 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate

2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 136632106) has the molecular formula C47H65N13O4 and a molecular weight of 876.12 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
PubChem CID136632106
Molecular FormulaC47H65N13O4
Molecular Weight876.12 g/mol
Exact Mass875.53
IUPAC Name2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3ncnc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)n3)c2N)c1
InChIInChI=1S/C47H65N13O4/c1-11-15-19-30(13-3)27-63-42(61)32-21-17-23-34(25-32)53-55-36-38(46(5,6)7)57-59(40(36)48)44-50-29-51-45(52-44)60-41(49)37(39(58-60)47(8,9)10)56-54-35-24-18-22-33(26-35)43(62)64-28-31(14-4)20-16-12-2/h17-18,21-26,29-31H,11-16,19-20,27-28,48-49H2,1-10H3/b55-53+,56-54+
InChIKeyVMPLPMKNNODWQA-DSZBTAPASA-N
XLogP11.58
TPSA228.39 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.12
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate (CID 136632106) is 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate is CCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3ncnc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)n3)c2N)c1.
What is the InChIKey of 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The InChIKey is VMPLPMKNNODWQA-DSZBTAPASA-N. The full InChI is InChI=1S/C47H65N13O4/c1-11-15-19-30(13-3)27-63-42(61)32-21-17-23-34(25-32)53-55-36-38(46(5,6)7)57-59(40(36)48)44-50-29-51-45(52-44)60-41(49)37(39(58-60)47(8,9)10)56-54-35-24-18-22-33(26-35)43(62)64-28-31(14-4)20-16-12-2/h17-18,21-26,29-31H,11-16,19-20,27-28,48-49H2,1-10H3/b55-53+,56-54+.
What are the key properties of 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate has a molecular weight of 876.12 g/mol, XLogP of 11.58, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 136632106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).