3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

C36H18F12O2 — CID 11664821

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESOc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C36H18F12O2/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H
InChIKeyPGXMYJSTCAQJBY-UHFFFAOYSA-N
MW710.51 g/mol
LogP12.48
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (PubChem CID 11664821) has the molecular formula C36H18F12O2 and a molecular weight of 710.51 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
PubChem CID11664821
Molecular FormulaC36H18F12O2
Molecular Weight710.51 g/mol
Exact Mass710.11
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESOc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12
InChIInChI=1S/C36H18F12O2/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H
InChIKeyPGXMYJSTCAQJBY-UHFFFAOYSA-N
XLogP12.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.51
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (CID 11664821) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is Oc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc2c1-c1c(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc12.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The InChIKey is PGXMYJSTCAQJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F12O2/c37-33(38,39)21-9-19(10-22(15-21)34(40,41)42)27-13-17-5-1-3-7-25(17)29(31(27)49)30-26-8-4-2-6-18(26)14-28(32(30)50)20-11-23(35(43,44)45)16-24(12-20)36(46,47)48/h1-16,49-50H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol has a molecular weight of 710.51 g/mol, XLogP of 12.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 11664821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).