2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol

C33H34N6O2 — CID 57107942

IUPAC2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(-n3nnc4ccccc43)c2O)c(O)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C33H34N6O2/c1-32(2,3)22-16-20(30(40)28(18-22)38-26-13-9-7-11-24(26)34-36-38)15-21-17-23(33(4,5)6)19-29(31(21)41)39-27-14-10-8-12-25(27)35-37-39/h7-14,16-19,40-41H,15H2,1-6H3
InChIKeyDKRALOIIEHFIJW-UHFFFAOYSA-N
MW546.68 g/mol
LogP6.75
Rot. Bonds4

About 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol

2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol (PubChem CID 57107942) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
PubChem CID57107942
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
SMILESCC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(-n3nnc4ccccc43)c2O)c(O)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C33H34N6O2/c1-32(2,3)22-16-20(30(40)28(18-22)38-26-13-9-7-11-24(26)34-36-38)15-21-17-23(33(4,5)6)19-29(31(21)41)39-27-14-10-8-12-25(27)35-37-39/h7-14,16-19,40-41H,15H2,1-6H3
InChIKeyDKRALOIIEHFIJW-UHFFFAOYSA-N
XLogP6.75
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol?
The IUPAC name of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol (CID 57107942) is 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol?
The canonical SMILES for 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol is CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(-n3nnc4ccccc43)c2O)c(O)c(-n2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol?
The InChIKey is DKRALOIIEHFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-32(2,3)22-16-20(30(40)28(18-22)38-26-13-9-7-11-24(26)34-36-38)15-21-17-23(33(4,5)6)19-29(31(21)41)39-27-14-10-8-12-25(27)35-37-39/h7-14,16-19,40-41H,15H2,1-6H3.
What are the key properties of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol?
2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol has a molecular weight of 546.68 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol is sourced from PubChem (CID 57107942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).