2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate

C48H66N12O4 — CID 136632110

IUPAC2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1
InChIInChI=1S/C48H66N12O4/c1-11-15-19-31(13-3)28-63-45(61)33-21-17-23-35(25-33)53-55-39-41(47(5,6)7)57-59(43(39)49)37-27-38(52-30-51-37)60-44(50)40(42(58-60)48(8,9)10)56-54-36-24-18-22-34(26-36)46(62)64-29-32(14-4)20-16-12-2/h17-18,21-27,30-32H,11-16,19-20,28-29,49-50H2,1-10H3/b55-53+,56-54+
InChIKeyCQIQYTINKKAQSY-DSZBTAPASA-N
MW875.14 g/mol
LogP12.18
Rot. Bonds20

About 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate

2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 136632110) has the molecular formula C48H66N12O4 and a molecular weight of 875.14 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
PubChem CID136632110
Molecular FormulaC48H66N12O4
Molecular Weight875.14 g/mol
Exact Mass874.53
IUPAC Name2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1
InChIInChI=1S/C48H66N12O4/c1-11-15-19-31(13-3)28-63-45(61)33-21-17-23-35(25-33)53-55-39-41(47(5,6)7)57-59(43(39)49)37-27-38(52-30-51-37)60-44(50)40(42(58-60)48(8,9)10)56-54-36-24-18-22-34(26-36)46(62)64-29-32(14-4)20-16-12-2/h17-18,21-27,30-32H,11-16,19-20,28-29,49-50H2,1-10H3/b55-53+,56-54+
InChIKeyCQIQYTINKKAQSY-DSZBTAPASA-N
XLogP12.18
TPSA215.50 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.14
LogP ≤ 512.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-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-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate (CID 136632110) is 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate is CCCCC(CC)COC(=O)c1cccc(/N=N/c2c(C(C)(C)C)nn(-c3cc(-n4nc(C(C)(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1.
What is the InChIKey of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
The InChIKey is CQIQYTINKKAQSY-DSZBTAPASA-N. The full InChI is InChI=1S/C48H66N12O4/c1-11-15-19-31(13-3)28-63-45(61)33-21-17-23-35(25-33)53-55-39-41(47(5,6)7)57-59(43(39)49)37-27-38(52-30-51-37)60-44(50)40(42(58-60)48(8,9)10)56-54-36-24-18-22-34(26-36)46(62)64-29-32(14-4)20-16-12-2/h17-18,21-27,30-32H,11-16,19-20,28-29,49-50H2,1-10H3/b55-53+,56-54+.
What are the key properties of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate?
2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate has a molecular weight of 875.14 g/mol, XLogP of 12.18, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-3-tert-butyl-4-[[3-(2-ethylhexoxycarbonyl)phenyl]diazenyl]pyrazol-1-yl]pyrimidin-4-yl]-3-tert-butylpyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 136632110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).