2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate

C46H64N12O2 — CID 136982472

IUPAC2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)CCc1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(C(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1
InChIInChI=1S/C46H64N12O2/c1-9-13-17-32(11-3)23-24-34-19-15-21-36(25-34)51-53-42-40(30(5)6)55-57(44(42)47)38-27-39(50-29-49-38)58-45(48)43(41(56-58)31(7)8)54-52-37-22-16-20-35(26-37)46(59)60-28-33(12-4)18-14-10-2/h15-16,19-22,25-27,29-33H,9-14,17-18,23-24,28,47-48H2,1-8H3/b53-51+,54-52+
InChIKeyXCXVZLPXEONUEZ-NQOGYPPHSA-N
MW817.10 g/mol
LogP12.61
Rot. Bonds22

About 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate

2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate (PubChem CID 136982472) has the molecular formula C46H64N12O2 and a molecular weight of 817.10 g/mol. Its IUPAC name is 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate
PubChem CID136982472
Molecular FormulaC46H64N12O2
Molecular Weight817.10 g/mol
Exact Mass816.53
IUPAC Name2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate
SMILESCCCCC(CC)CCc1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(C(C)C)c(/N=N/c5cccc(C(=O)OCC(CC)CCCC)c5)c4N)ncn3)c2N)c1
InChIInChI=1S/C46H64N12O2/c1-9-13-17-32(11-3)23-24-34-19-15-21-36(25-34)51-53-42-40(30(5)6)55-57(44(42)47)38-27-39(50-29-49-38)58-45(48)43(41(56-58)31(7)8)54-52-37-22-16-20-35(26-37)46(59)60-28-33(12-4)18-14-10-2/h15-16,19-22,25-27,29-33H,9-14,17-18,23-24,28,47-48H2,1-8H3/b53-51+,54-52+
InChIKeyXCXVZLPXEONUEZ-NQOGYPPHSA-N
XLogP12.61
TPSA189.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.10
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate (CID 136982472) is 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate is CCCCC(CC)CCc1cccc(/N=N/c2c(C(C)C)nn(-c3cc(-n4nc(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-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
The InChIKey is XCXVZLPXEONUEZ-NQOGYPPHSA-N. The full InChI is InChI=1S/C46H64N12O2/c1-9-13-17-32(11-3)23-24-34-19-15-21-36(25-34)51-53-42-40(30(5)6)55-57(44(42)47)38-27-39(50-29-49-38)58-45(48)43(41(56-58)31(7)8)54-52-37-22-16-20-35(26-37)46(59)60-28-33(12-4)18-14-10-2/h15-16,19-22,25-27,29-33H,9-14,17-18,23-24,28,47-48H2,1-8H3/b53-51+,54-52+.
What are the key properties of 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate?
2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate has a molecular weight of 817.10 g/mol, XLogP of 12.61, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[[5-amino-1-[6-[5-amino-4-[[3-(3-ethylheptyl)phenyl]diazenyl]-3-propan-2-ylpyrazol-1-yl]pyrimidin-4-yl]-3-propan-2-ylpyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 136982472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).