2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C36H39F3N6O — CID 22268896

IUPAC2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C30H34F3N3O.C6H5N3/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-34-23-14-13-20(30(31,32)33)16-24(23)35-36;1-2-4-6-5(3-1)7-9-8-6/h8-17,37H,18H2,1-7H3;1-4H,(H,7,8,9)
InChIKeyWQWYFGRKELTREX-UHFFFAOYSA-N
MW628.74 g/mol
LogP9.14
Rot. Bonds5

About 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 22268896) has the molecular formula C36H39F3N6O and a molecular weight of 628.74 g/mol. Its IUPAC name is 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID22268896
Molecular FormulaC36H39F3N6O
Molecular Weight628.74 g/mol
Exact Mass628.31
IUPAC Name2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C30H34F3N3O.C6H5N3/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-34-23-14-13-20(30(31,32)33)16-24(23)35-36;1-2-4-6-5(3-1)7-9-8-6/h8-17,37H,18H2,1-7H3;1-4H,(H,7,8,9)
InChIKeyWQWYFGRKELTREX-UHFFFAOYSA-N
XLogP9.14
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 22268896) is 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is WQWYFGRKELTREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O.C6H5N3/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-34-23-14-13-20(30(31,32)33)16-24(23)35-36;1-2-4-6-5(3-1)7-9-8-6/h8-17,37H,18H2,1-7H3;1-4H,(H,7,8,9).
What are the key properties of 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 628.74 g/mol, XLogP of 9.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 22268896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).