2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C35H36F3N3O — CID 12010655

IUPAC2-(1,1-diphenylethyl)-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)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H36F3N3O/c1-32(2,3)22-33(4,5)26-19-27(34(6,23-13-9-7-10-14-23)24-15-11-8-12-16-24)31(42)30(21-26)41-39-28-18-17-25(35(36,37)38)20-29(28)40-41/h7-21,42H,22H2,1-6H3
InChIKeyFWKSEVVMZUFHAT-UHFFFAOYSA-N
MW571.69 g/mol
LogP9.21
Rot. Bonds6

About 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 12010655) has the molecular formula C35H36F3N3O and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID12010655
Molecular FormulaC35H36F3N3O
Molecular Weight571.69 g/mol
Exact Mass571.28
IUPAC Name2-(1,1-diphenylethyl)-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)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H36F3N3O/c1-32(2,3)22-33(4,5)26-19-27(34(6,23-13-9-7-10-14-23)24-15-11-8-12-16-24)31(42)30(21-26)41-39-28-18-17-25(35(36,37)38)20-29(28)40-41/h7-21,42H,22H2,1-6H3
InChIKeyFWKSEVVMZUFHAT-UHFFFAOYSA-N
XLogP9.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 12010655) is 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(1,1-diphenylethyl)-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)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is FWKSEVVMZUFHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O/c1-32(2,3)22-33(4,5)26-19-27(34(6,23-13-9-7-10-14-23)24-15-11-8-12-16-24)31(42)30(21-26)41-39-28-18-17-25(35(36,37)38)20-29(28)40-41/h7-21,42H,22H2,1-6H3.
What are the key properties of 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 571.69 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 12010655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).