[3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

C39H42N6O6 — CID 59356351

IUPAC[3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
SMILESCC(C)(COC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21)COC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21
InChIInChI=1S/C39H42N6O6/c1-37(2,3)25-11-15-33(46)31(19-25)44-40-27-13-9-23(17-29(27)42(40)44)35(48)50-21-39(7,8)22-51-36(49)24-10-14-28-30(18-24)43-41(28)45(43)32-20-26(38(4,5)6)12-16-34(32)47/h9-20,46-47H,21-22H2,1-8H3
InChIKeyXZAUDDOVQKJROH-UHFFFAOYSA-N
MW690.80 g/mol
LogP7.20
Rot. Bonds8

About [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate

[3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (PubChem CID 59356351) has the molecular formula C39H42N6O6 and a molecular weight of 690.80 g/mol. Its IUPAC name is [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.

Molecular Properties

Compound Name[3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
PubChem CID59356351
Molecular FormulaC39H42N6O6
Molecular Weight690.80 g/mol
Exact Mass690.32
IUPAC Name[3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate
SMILESCC(C)(COC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21)COC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21
InChIInChI=1S/C39H42N6O6/c1-37(2,3)25-11-15-33(46)31(19-25)44-40-27-13-9-23(17-29(27)42(40)44)35(48)50-21-39(7,8)22-51-36(49)24-10-14-28-30(18-24)43-41(28)45(43)32-20-26(38(4,5)6)12-16-34(32)47/h9-20,46-47H,21-22H2,1-8H3
InChIKeyXZAUDDOVQKJROH-UHFFFAOYSA-N
XLogP7.20
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
The IUPAC name of [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate (CID 59356351) is [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate.
What is the SMILES notation for [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
The canonical SMILES for [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is CC(C)(COC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21)COC(=O)c1ccc2c(c1)n1n(-c3cc(C(C)(C)C)ccc3O)n21.
What is the InChIKey of [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
The InChIKey is XZAUDDOVQKJROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O6/c1-37(2,3)25-11-15-33(46)31(19-25)44-40-27-13-9-23(17-29(27)42(40)44)35(48)50-21-39(7,8)22-51-36(49)24-10-14-28-30(18-24)43-41(28)45(43)32-20-26(38(4,5)6)12-16-34(32)47/h9-20,46-47H,21-22H2,1-8H3.
What are the key properties of [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate?
[3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy-2,2-dimethylpropyl] 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate is sourced from PubChem (CID 59356351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).