2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

C43H48F6N6O2 — CID 22507652

IUPAC2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESCCCCCC(C)(C)c1cc(Cc2cc(C(C)(C)CCCCC)cc(-n3nc4ccc(C(F)(F)F)cc4n3)c2O)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C43H48F6N6O2/c1-7-9-11-17-40(3,4)30-20-26(38(56)36(24-30)54-50-32-15-13-28(42(44,45)46)22-34(32)52-54)19-27-21-31(41(5,6)18-12-10-8-2)25-37(39(27)57)55-51-33-16-14-29(43(47,48)49)23-35(33)53-55/h13-16,20-25,56-57H,7-12,17-19H2,1-6H3
InChIKeyOMGOAXJWKSHCGN-UHFFFAOYSA-N
MW794.89 g/mol
LogP11.91
Rot. Bonds14

About 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol

2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (PubChem CID 22507652) has the molecular formula C43H48F6N6O2 and a molecular weight of 794.89 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
PubChem CID22507652
Molecular FormulaC43H48F6N6O2
Molecular Weight794.89 g/mol
Exact Mass794.37
IUPAC Name2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol
SMILESCCCCCC(C)(C)c1cc(Cc2cc(C(C)(C)CCCCC)cc(-n3nc4ccc(C(F)(F)F)cc4n3)c2O)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C43H48F6N6O2/c1-7-9-11-17-40(3,4)30-20-26(38(56)36(24-30)54-50-32-15-13-28(42(44,45)46)22-34(32)52-54)19-27-21-31(41(5,6)18-12-10-8-2)25-37(39(27)57)55-51-33-16-14-29(43(47,48)49)23-35(33)53-55/h13-16,20-25,56-57H,7-12,17-19H2,1-6H3
InChIKeyOMGOAXJWKSHCGN-UHFFFAOYSA-N
XLogP11.91
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 511.91
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-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The IUPAC name of 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol (CID 22507652) is 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The canonical SMILES for 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is CCCCCC(C)(C)c1cc(Cc2cc(C(C)(C)CCCCC)cc(-n3nc4ccc(C(F)(F)F)cc4n3)c2O)c(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
The InChIKey is OMGOAXJWKSHCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F6N6O2/c1-7-9-11-17-40(3,4)30-20-26(38(56)36(24-30)54-50-32-15-13-28(42(44,45)46)22-34(32)52-54)19-27-21-31(41(5,6)18-12-10-8-2)25-37(39(27)57)55-51-33-16-14-29(43(47,48)49)23-35(33)53-55/h13-16,20-25,56-57H,7-12,17-19H2,1-6H3.
What are the key properties of 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol?
2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol has a molecular weight of 794.89 g/mol, XLogP of 11.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-(2-methylheptan-2-yl)-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]methyl]-4-(2-methylheptan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]phenol is sourced from PubChem (CID 22507652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).