2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol

C38H48N6O2 — CID 136960768

IUPAC2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCC(C)(C)c1cc(-c2n[nH]c(-c3cccc(-c4nc(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)n[nH]4)c3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H48N6O2/c1-35(2,3)25-17-23(18-26(29(25)45)36(4,5)6)33-39-31(41-43-33)21-14-13-15-22(16-21)32-40-34(44-42-32)24-19-27(37(7,8)9)30(46)28(20-24)38(10,11)12/h13-20,45-46H,1-12H3,(H,39,41,43)(H,40,42,44)
InChIKeyUXWZNYABTRADDB-UHFFFAOYSA-N
MW620.84 g/mol
LogP9.19
Rot. Bonds4

About 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol

2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 136960768) has the molecular formula C38H48N6O2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID136960768
Molecular FormulaC38H48N6O2
Molecular Weight620.84 g/mol
Exact Mass620.38
IUPAC Name2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCC(C)(C)c1cc(-c2n[nH]c(-c3cccc(-c4nc(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)n[nH]4)c3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H48N6O2/c1-35(2,3)25-17-23(18-26(29(25)45)36(4,5)6)33-39-31(41-43-33)21-14-13-15-22(16-21)32-40-34(44-42-32)24-19-27(37(7,8)9)30(46)28(20-24)38(10,11)12/h13-20,45-46H,1-12H3,(H,39,41,43)(H,40,42,44)
InChIKeyUXWZNYABTRADDB-UHFFFAOYSA-N
XLogP9.19
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol (CID 136960768) is 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol is CC(C)(C)c1cc(-c2n[nH]c(-c3cccc(-c4nc(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)n[nH]4)c3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is UXWZNYABTRADDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O2/c1-35(2,3)25-17-23(18-26(29(25)45)36(4,5)6)33-39-31(41-43-33)21-14-13-15-22(16-21)32-40-34(44-42-32)24-19-27(37(7,8)9)30(46)28(20-24)38(10,11)12/h13-20,45-46H,1-12H3,(H,39,41,43)(H,40,42,44).
What are the key properties of 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol?
2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 620.84 g/mol, XLogP of 9.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136960768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).