2-(benzotriazol-2-yl)-4,6-ditert-butylphenol

C40H50N6O2 — CID 158028605

IUPAC2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C20H25N3O/c2*1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h2*7-12,24H,1-6H3
InChIKeyFGXDZQPBRDQXER-UHFFFAOYSA-N
MW646.88 g/mol
LogP9.44
Rot. Bonds2

About 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol (PubChem CID 158028605) has the molecular formula C40H50N6O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
PubChem CID158028605
Molecular FormulaC40H50N6O2
Molecular Weight646.88 g/mol
Exact Mass646.40
IUPAC Name2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/2C20H25N3O/c2*1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h2*7-12,24H,1-6H3
InChIKeyFGXDZQPBRDQXER-UHFFFAOYSA-N
XLogP9.44
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
CID 21258670
[2-(3,5-ditert-butyl-2-hydroxyphenyl)benzotriazol-5-yl] carbonochloridate
CID 88753536
2-(benzotriazol-2-yl)-4,6-bis(3-phenylpentan-3-yl)phenol
CID 18515457
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol (CID 158028605) is 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol is CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
The InChIKey is FGXDZQPBRDQXER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N3O/c2*1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-21-15-9-7-8-10-16(15)22-23/h2*7-12,24H,1-6H3.
What are the key properties of 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol has a molecular weight of 646.88 g/mol, XLogP of 9.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4,6-ditert-butylphenol is sourced from PubChem (CID 158028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).