1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide

C36H20F6N2O2Zr — CID 11297071

IUPAC1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide
SMILESOc1c(-c2cccc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cccc(C(F)(F)F)c2)cc2ccccc12.[C-]#N.[C-]#N.[Zr+2]
InChIInChI=1S/C34H20F6O2.2CN.Zr/c35-33(36,37)23-11-5-9-19(15-23)27-17-21-7-1-3-13-25(21)29(31(27)41)30-26-14-4-2-8-22(26)18-28(32(30)42)20-10-6-12-24(16-20)34(38,39)40;2*1-2;/h1-18,41-42H;;;/q;2*-1;+2
InChIKeyAAVIFUYRWUYZLT-UHFFFAOYSA-N
MW717.78 g/mol
LogP10.63
Rot. Bonds3

About 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide

1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide (PubChem CID 11297071) has the molecular formula C36H20F6N2O2Zr and a molecular weight of 717.78 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide.

Molecular Properties

Compound Name1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide
PubChem CID11297071
Molecular FormulaC36H20F6N2O2Zr
Molecular Weight717.78 g/mol
Exact Mass716.05
IUPAC Name1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide
SMILESOc1c(-c2cccc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cccc(C(F)(F)F)c2)cc2ccccc12.[C-]#N.[C-]#N.[Zr+2]
InChIInChI=1S/C34H20F6O2.2CN.Zr/c35-33(36,37)23-11-5-9-19(15-23)27-17-21-7-1-3-13-25(21)29(31(27)41)30-26-14-4-2-8-22(26)18-28(32(30)42)20-10-6-12-24(16-20)34(38,39)40;2*1-2;/h1-18,41-42H;;;/q;2*-1;+2
InChIKeyAAVIFUYRWUYZLT-UHFFFAOYSA-N
XLogP10.63
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.78
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide?
The IUPAC name of 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide (CID 11297071) is 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide.
What is the SMILES notation for 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide?
The canonical SMILES for 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide is Oc1c(-c2cccc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cccc(C(F)(F)F)c2)cc2ccccc12.[C-]#N.[C-]#N.[Zr+2].
What is the InChIKey of 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide?
The InChIKey is AAVIFUYRWUYZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6O2.2CN.Zr/c35-33(36,37)23-11-5-9-19(15-23)27-17-21-7-1-3-13-25(21)29(31(27)41)30-26-14-4-2-8-22(26)18-28(32(30)42)20-10-6-12-24(16-20)34(38,39)40;2*1-2;/h1-18,41-42H;;;/q;2*-1;+2.
What are the key properties of 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide?
1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide has a molecular weight of 717.78 g/mol, XLogP of 10.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[3-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]naphthalen-2-ol;zirconium(2+);dicyanide is sourced from PubChem (CID 11297071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).