2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol

C26H29N3O — CID 14204972

IUPAC2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
SMILESCc1cc(-n2nc3ccc(C(C)(C)c4ccccc4)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H29N3O/c1-17-14-20(25(2,3)4)24(30)23(15-17)29-27-21-13-12-19(16-22(21)28-29)26(5,6)18-10-8-7-9-11-18/h7-16,30H,1-6H3
InChIKeyWWSQZIGVQXDAMP-UHFFFAOYSA-N
MW399.54 g/mol
LogP6.06
Rot. Bonds3

About 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol

2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol (PubChem CID 14204972) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
PubChem CID14204972
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
SMILESCc1cc(-n2nc3ccc(C(C)(C)c4ccccc4)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H29N3O/c1-17-14-20(25(2,3)4)24(30)23(15-17)29-27-21-13-12-19(16-22(21)28-29)26(5,6)18-10-8-7-9-11-18/h7-16,30H,1-6H3
InChIKeyWWSQZIGVQXDAMP-UHFFFAOYSA-N
XLogP6.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol (CID 14204972) is 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol is Cc1cc(-n2nc3ccc(C(C)(C)c4ccccc4)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
The InChIKey is WWSQZIGVQXDAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-17-14-20(25(2,3)4)24(30)23(15-17)29-27-21-13-12-19(16-22(21)28-29)26(5,6)18-10-8-7-9-11-18/h7-16,30H,1-6H3.
What are the key properties of 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol?
2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol has a molecular weight of 399.54 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 14204972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).