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

C47H67N13O2 — CID 136982469

IUPAC2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)CCc1cccc(/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/C47H67N13O2/c1-11-15-19-31(13-3)25-26-33-21-17-23-35(27-33)53-55-37-39(46(5,6)7)57-59(41(37)48)44-50-30-51-45(52-44)60-42(49)38(40(58-60)47(8,9)10)56-54-36-24-18-22-34(28-36)43(61)62-29-32(14-4)20-16-12-2/h17-18,21-24,27-28,30-32H,11-16,19-20,25-26,29,48-49H2,1-10H3/b55-53+,56-54+
InChIKeyAXXHRLHWUILIJK-DSZBTAPASA-N
MW846.14 g/mol
LogP12.36
Rot. Bonds20

About 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(3-ethylheptyl)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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 136982469) has the molecular formula C47H67N13O2 and a molecular weight of 846.14 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(3-ethylheptyl)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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
PubChem CID136982469
Molecular FormulaC47H67N13O2
Molecular Weight846.14 g/mol
Exact Mass845.55
IUPAC Name2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)CCc1cccc(/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/C47H67N13O2/c1-11-15-19-31(13-3)25-26-33-21-17-23-35(27-33)53-55-37-39(46(5,6)7)57-59(41(37)48)44-50-30-51-45(52-44)60-42(49)38(40(58-60)47(8,9)10)56-54-36-24-18-22-34(28-36)43(61)62-29-32(14-4)20-16-12-2/h17-18,21-24,27-28,30-32H,11-16,19-20,25-26,29,48-49H2,1-10H3/b55-53+,56-54+
InChIKeyAXXHRLHWUILIJK-DSZBTAPASA-N
XLogP12.36
TPSA202.09 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.14
LogP ≤ 512.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-(3-ethylheptyl)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-(3-ethylheptyl)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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate (CID 136982469) is 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(3-ethylheptyl)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-(3-ethylheptyl)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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate is CCCCC(CC)CCc1cccc(/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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The InChIKey is AXXHRLHWUILIJK-DSZBTAPASA-N. The full InChI is InChI=1S/C47H67N13O2/c1-11-15-19-31(13-3)25-26-33-21-17-23-35(27-33)53-55-37-39(46(5,6)7)57-59(41(37)48)44-50-30-51-45(52-44)60-42(49)38(40(58-60)47(8,9)10)56-54-36-24-18-22-34(28-36)43(61)62-29-32(14-4)20-16-12-2/h17-18,21-24,27-28,30-32H,11-16,19-20,25-26,29,48-49H2,1-10H3/b55-53+,56-54+.
What are the key properties of 2-ethylhexyl 3-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[3-(3-ethylheptyl)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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate has a molecular weight of 846.14 g/mol, XLogP of 12.36, 20 rotatable bonds, 2 hydrogen bond donors, and 15 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-(3-ethylheptyl)phenyl]diazenyl]pyrazol-1-yl]-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 136982469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).