2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

C47H58F6N6O2 — CID 87691729

IUPAC2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.CCCCCCCCCCCCc1cc(C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C26H34F3N3O.C21H24F3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-20-16-19(2)17-24(25(20)33)32-30-22-15-14-21(26(27,28)29)18-23(22)31-32;1-19(2,3)13-9-14(20(4,5)6)18(28)17(11-13)27-25-15-8-7-12(21(22,23)24)10-16(15)26-27/h14-18,33H,3-13H2,1-2H3;7-11,28H,1-6H3
InChIKeyNFISQRBEGPKDDF-UHFFFAOYSA-N
MW853.01 g/mol
LogP13.66
Rot. Bonds13

About 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (PubChem CID 87691729) has the molecular formula C47H58F6N6O2 and a molecular weight of 853.01 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
PubChem CID87691729
Molecular FormulaC47H58F6N6O2
Molecular Weight853.01 g/mol
Exact Mass852.45
IUPAC Name2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.CCCCCCCCCCCCc1cc(C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C26H34F3N3O.C21H24F3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-20-16-19(2)17-24(25(20)33)32-30-22-15-14-21(26(27,28)29)18-23(22)31-32;1-19(2,3)13-9-14(20(4,5)6)18(28)17(11-13)27-25-15-8-7-12(21(22,23)24)10-16(15)26-27/h14-18,33H,3-13H2,1-2H3;7-11,28H,1-6H3
InChIKeyNFISQRBEGPKDDF-UHFFFAOYSA-N
XLogP13.66
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.01
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (CID 87691729) is 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.CCCCCCCCCCCCc1cc(C)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The InChIKey is NFISQRBEGPKDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O.C21H24F3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-20-16-19(2)17-24(25(20)33)32-30-22-15-14-21(26(27,28)29)18-23(22)31-32;1-19(2,3)13-9-14(20(4,5)6)18(28)17(11-13)27-25-15-8-7-12(21(22,23)24)10-16(15)26-27/h14-18,33H,3-13H2,1-2H3;7-11,28H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol has a molecular weight of 853.01 g/mol, XLogP of 13.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol;2-dodecyl-4-methyl-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 87691729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).