(4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate

C46H57N9O5S — CID 20707537

IUPAC(4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(O)cc2)cc1)C(=O)Nc1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C46H57N9O5S/c1-8-9-10-11-12-13-14-15-16-37(59-34-21-23-36(24-22-34)61(58)60-35-19-17-33(56)18-20-35)44(57)47-32-26-30(42-48-40-28-38(45(2,3)4)50-54(40)52-42)25-31(27-32)43-49-41-29-39(46(5,6)7)51-55(41)53-43/h17-29,37,50-51,56H,8-16H2,1-7H3,(H,47,57)
InChIKeyGDKADZXZTKNMPO-UHFFFAOYSA-N
MW848.09 g/mol
LogP10.08
Rot. Bonds18

About (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate

(4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate (PubChem CID 20707537) has the molecular formula C46H57N9O5S and a molecular weight of 848.09 g/mol. Its IUPAC name is (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate
PubChem CID20707537
Molecular FormulaC46H57N9O5S
Molecular Weight848.09 g/mol
Exact Mass847.42
IUPAC Name(4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(O)cc2)cc1)C(=O)Nc1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C46H57N9O5S/c1-8-9-10-11-12-13-14-15-16-37(59-34-21-23-36(24-22-34)61(58)60-35-19-17-33(56)18-20-35)44(57)47-32-26-30(42-48-40-28-38(45(2,3)4)50-54(40)52-42)25-31(27-32)43-49-41-29-39(46(5,6)7)51-55(41)53-43/h17-29,37,50-51,56H,8-16H2,1-7H3,(H,47,57)
InChIKeyGDKADZXZTKNMPO-UHFFFAOYSA-N
XLogP10.08
TPSA176.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.09
LogP ≤ 510.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
The IUPAC name of (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate (CID 20707537) is (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate.
What is the SMILES notation for (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
The canonical SMILES for (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate is CCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(O)cc2)cc1)C(=O)Nc1cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
The InChIKey is GDKADZXZTKNMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N9O5S/c1-8-9-10-11-12-13-14-15-16-37(59-34-21-23-36(24-22-34)61(58)60-35-19-17-33(56)18-20-35)44(57)47-32-26-30(42-48-40-28-38(45(2,3)4)50-54(40)52-42)25-31(27-32)43-49-41-29-39(46(5,6)7)51-55(41)53-43/h17-29,37,50-51,56H,8-16H2,1-7H3,(H,47,57).
What are the key properties of (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
(4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate has a molecular weight of 848.09 g/mol, XLogP of 10.08, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 4-[1-[3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxododecan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 20707537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).