2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole

C58H90N6O6S2 — CID 20646178

IUPAC2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C58H90N6O6S2/c1-16-18-20-22-24-26-32-67-47-30-28-43(57(12,13)40-54(3,4)5)36-49(47)69-71(65)62-45-34-42(53-59-52-39-51(56(9,10)11)60-64(52)61-53)35-46(38-45)63-72(66)70-50-37-44(58(14,15)41-55(6,7)8)29-31-48(50)68-33-27-25-23-21-19-17-2/h28-31,34-39,60,62-63H,16-27,32-33,40-41H2,1-15H3
InChIKeyZZGGUVZFUCGINR-UHFFFAOYSA-N
MW1031.53 g/mol
LogP16.07
Rot. Bonds29

About 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole

2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 20646178) has the molecular formula C58H90N6O6S2 and a molecular weight of 1031.53 g/mol. Its IUPAC name is 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID20646178
Molecular FormulaC58H90N6O6S2
Molecular Weight1031.53 g/mol
Exact Mass1030.64
IUPAC Name2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C58H90N6O6S2/c1-16-18-20-22-24-26-32-67-47-30-28-43(57(12,13)40-54(3,4)5)36-49(47)69-71(65)62-45-34-42(53-59-52-39-51(56(9,10)11)60-64(52)61-53)35-46(38-45)63-72(66)70-50-37-44(58(14,15)41-55(6,7)8)29-31-48(50)68-33-27-25-23-21-19-17-2/h28-31,34-39,60,62-63H,16-27,32-33,40-41H2,1-15H3
InChIKeyZZGGUVZFUCGINR-UHFFFAOYSA-N
XLogP16.07
TPSA141.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.53
LogP ≤ 516.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 20646178) is 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is ZZGGUVZFUCGINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90N6O6S2/c1-16-18-20-22-24-26-32-67-47-30-28-43(57(12,13)40-54(3,4)5)36-49(47)69-71(65)62-45-34-42(53-59-52-39-51(56(9,10)11)60-64(52)61-53)35-46(38-45)63-72(66)70-50-37-44(58(14,15)41-55(6,7)8)29-31-48(50)68-33-27-25-23-21-19-17-2/h28-31,34-39,60,62-63H,16-27,32-33,40-41H2,1-15H3.
What are the key properties of 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 1031.53 g/mol, XLogP of 16.07, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 20646178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).