2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol

C42H54N6O2 — CID 158345963

IUPAC2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H29N3O.C20H25N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;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/h9-14,26H,7-8H2,1-6H3;7-12,24H,1-6H3
InChIKeyGRSUPUURXCUICJ-UHFFFAOYSA-N
MW674.93 g/mol
LogP10.22
Rot. Bonds6

About 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol

2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol (PubChem CID 158345963) has the molecular formula C42H54N6O2 and a molecular weight of 674.93 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
PubChem CID158345963
Molecular FormulaC42H54N6O2
Molecular Weight674.93 g/mol
Exact Mass674.43
IUPAC Name2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H29N3O.C20H25N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;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/h9-14,26H,7-8H2,1-6H3;7-12,24H,1-6H3
InChIKeyGRSUPUURXCUICJ-UHFFFAOYSA-N
XLogP10.22
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
2H-benzotriazole;2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 87700797
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4-methylphenol
CID 157340396
3-[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-3-methylbutan-2-one
CID 155928241
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-5-octoxyphenol;2,4-ditert-butyl-6-(5-chlorobenzotriazol-2-yl)phenol
CID 172773941
dizinc;bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenolate);bis(trimethyl(oxido)silane)
CID 139082832
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2-(benzotriazol-2-yl)-4,6-bis(3-phenylpentan-3-yl)phenol
CID 18515457
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
CID 58704461
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
2,4-ditert-butyl-6-(5-sulfanylbenzotriazol-2-yl)phenol
CID 137142820

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol (CID 158345963) is 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol is CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1.CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
The InChIKey is GRSUPUURXCUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.C20H25N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25;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/h9-14,26H,7-8H2,1-6H3;7-12,24H,1-6H3.
What are the key properties of 2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol?
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol has a molecular weight of 674.93 g/mol, XLogP of 10.22, 6 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-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol is sourced from PubChem (CID 158345963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).