(4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate

C48H59N5O5S — CID 20652826

IUPAC(4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C
InChIInChI=1S/C48H59N5O5S/c1-8-9-10-11-12-13-14-18-21-41(47(54)49-45-34(3)30-33(2)44(35(45)4)46-51-50-43-31-42(48(5,6)7)52-53(43)46)57-38-26-28-40(29-27-38)59(55)58-39-24-22-37(23-25-39)56-32-36-19-16-15-17-20-36/h15-17,19-20,22-31,41,52H,8-14,18,21,32H2,1-7H3,(H,49,54)
InChIKeySAVFZDNUOKBIRV-UHFFFAOYSA-N
MW818.10 g/mol
LogP11.54
Rot. Bonds20

About (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate

(4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate (PubChem CID 20652826) has the molecular formula C48H59N5O5S and a molecular weight of 818.10 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate
PubChem CID20652826
Molecular FormulaC48H59N5O5S
Molecular Weight818.10 g/mol
Exact Mass817.42
IUPAC Name(4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C
InChIInChI=1S/C48H59N5O5S/c1-8-9-10-11-12-13-14-18-21-41(47(54)49-45-34(3)30-33(2)44(35(45)4)46-51-50-43-31-42(48(5,6)7)52-53(43)46)57-38-26-28-40(29-27-38)59(55)58-39-24-22-37(23-25-39)56-32-36-19-16-15-17-20-36/h15-17,19-20,22-31,41,52H,8-14,18,21,32H2,1-7H3,(H,49,54)
InChIKeySAVFZDNUOKBIRV-UHFFFAOYSA-N
XLogP11.54
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.10
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
The IUPAC name of (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate (CID 20652826) is (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate.
What is the SMILES notation for (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
The canonical SMILES for (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate is CCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C.
What is the InChIKey of (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
The InChIKey is SAVFZDNUOKBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N5O5S/c1-8-9-10-11-12-13-14-18-21-41(47(54)49-45-34(3)30-33(2)44(35(45)4)46-51-50-43-31-42(48(5,6)7)52-53(43)46)57-38-26-28-40(29-27-38)59(55)58-39-24-22-37(23-25-39)56-32-36-19-16-15-17-20-36/h15-17,19-20,22-31,41,52H,8-14,18,21,32H2,1-7H3,(H,49,54).
What are the key properties of (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate?
(4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate has a molecular weight of 818.10 g/mol, XLogP of 11.54, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl) 4-[1-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylanilino]-1-oxododecan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 20652826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).