(1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene

C40H32F12N2O2 — CID 162418637

IUPAC(1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@@H]2Cc3c(cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[n+]([O-])c3-c3c4c(cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[n+]3[O-])C[C@H]3C[C@@H]4C3(C)C)[C@H]1C2
InChIInChI=1S/C40H32F12N2O2/c1-35(2)21-13-27-26(28(35)14-21)16-31(18-7-24(39(47,48)49)12-25(8-18)40(50,51)52)53(55)33(27)34-32-19(9-20-15-29(32)36(20,3)4)10-30(54(34)56)17-5-22(37(41,42)43)11-23(6-17)38(44,45)46/h5-8,10-12,16,20-21,28-29H,9,13-15H2,1-4H3/t20-,21+,28+,29-/m0/s1
InChIKeyAIKXTKVSKWEGQQ-KMQZGOFYSA-N
MW800.68 g/mol
LogP11.40
Rot. Bonds3

About (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene

(1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene (PubChem CID 162418637) has the molecular formula C40H32F12N2O2 and a molecular weight of 800.68 g/mol. Its IUPAC name is (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
PubChem CID162418637
Molecular FormulaC40H32F12N2O2
Molecular Weight800.68 g/mol
Exact Mass800.23
IUPAC Name(1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
SMILESCC1(C)[C@@H]2Cc3c(cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[n+]([O-])c3-c3c4c(cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[n+]3[O-])C[C@H]3C[C@@H]4C3(C)C)[C@H]1C2
InChIInChI=1S/C40H32F12N2O2/c1-35(2)21-13-27-26(28(35)14-21)16-31(18-7-24(39(47,48)49)12-25(8-18)40(50,51)52)53(55)33(27)34-32-19(9-20-15-29(32)36(20,3)4)10-30(54(34)56)17-5-22(37(41,42)43)11-23(6-17)38(44,45)46/h5-8,10-12,16,20-21,28-29H,9,13-15H2,1-4H3/t20-,21+,28+,29-/m0/s1
InChIKeyAIKXTKVSKWEGQQ-KMQZGOFYSA-N
XLogP11.40
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.68
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?
The IUPAC name of (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene (CID 162418637) is (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene is CC1(C)[C@@H]2Cc3c(cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[n+]([O-])c3-c3c4c(cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[n+]3[O-])C[C@H]3C[C@@H]4C3(C)C)[C@H]1C2.
What is the InChIKey of (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?
The InChIKey is AIKXTKVSKWEGQQ-KMQZGOFYSA-N. The full InChI is InChI=1S/C40H32F12N2O2/c1-35(2)21-13-27-26(28(35)14-21)16-31(18-7-24(39(47,48)49)12-25(8-18)40(50,51)52)53(55)33(27)34-32-19(9-20-15-29(32)36(20,3)4)10-30(54(34)56)17-5-22(37(41,42)43)11-23(6-17)38(44,45)46/h5-8,10-12,16,20-21,28-29H,9,13-15H2,1-4H3/t20-,21+,28+,29-/m0/s1.
What are the key properties of (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene?
(1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene has a molecular weight of 800.68 g/mol, XLogP of 11.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4-[3,5-bis(trifluoromethyl)phenyl]-6-[(1R,9R)-5-[3,5-bis(trifluoromethyl)phenyl]-10,10-dimethyl-4-oxido-4-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-trien-3-yl]-10,10-dimethyl-5-oxido-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 162418637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).