2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate

C41H49F3N6O4S — CID 160727630

IUPAC2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H24F3N3O3S.C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(30-31(28,29)21(22,23)24)17(12-14)27-25-15-8-6-7-9-16(15)26-27;1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12H,13H2,1-5H3;6-12,24H,13H2,1-5H3
InChIKeyRTXLZAGOLVDTFW-UHFFFAOYSA-N
MW778.94 g/mol
LogP10.20
Rot. Bonds8

About 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate

2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 160727630) has the molecular formula C41H49F3N6O4S and a molecular weight of 778.94 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID160727630
Molecular FormulaC41H49F3N6O4S
Molecular Weight778.94 g/mol
Exact Mass778.35
IUPAC Name2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C21H24F3N3O3S.C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(30-31(28,29)21(22,23)24)17(12-14)27-25-15-8-6-7-9-16(15)26-27;1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12H,13H2,1-5H3;6-12,24H,13H2,1-5H3
InChIKeyRTXLZAGOLVDTFW-UHFFFAOYSA-N
XLogP10.20
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.94
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

Octrizole
CID 62485
Bisoctrizole
CID 3571576
2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol
CID 112412
2-(2H-Benzotriazol-2-yl)-6-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)phenol
CID 9803353
Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1-dimethylethyl)-
CID 76605
Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-6-[5-(trifluoromethyl)-2H-benzotriazol-2-yl]-
CID 9914271
Phenol, 2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)-, 1-benzenesulfonate
CID 3086043
2-(Benzotriazol-2-yl)-4-(2-methylbutan-2-yl)phenol
CID 13580833
2-(Benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-tert-butyl-2-hydroxyphenyl]methyl]-4-tert-butylphenol
CID 9807489
2,2'-Methylenebis[6-(2H-benzotriazol-2-yl)-4-methylphenol]
CID 9825602
2,2'-methylenebis[6-(2H-benzotriazole-2-yl)-4-(2-hydroxyethyl)phenol]
CID 10885852
2-[5-(Trifluoromethyl)-2H-benzotriazole-2-yl]-4-tert-octylphenol
CID 11395206

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate (CID 160727630) is 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate is CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1.CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is RTXLZAGOLVDTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S.C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(30-31(28,29)21(22,23)24)17(12-14)27-25-15-8-6-7-9-16(15)26-27;1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12H,13H2,1-5H3;6-12,24H,13H2,1-5H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate?
2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 778.94 g/mol, XLogP of 10.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 160727630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).