bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane

C185H276ClF3N14O9 — CID 159399501

IUPACbis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane
SMILESC1CCC2(C1)CCC2.C1CCC2(C1)CCC2.C1CCC2(C1)CNC2.C1CCC2(C1)CNC2.C1COCCN1.CC.CC(C)(C)Cc1nc(-c2ccccc2)no1.CC(C)(C)c1nc(-c2ccccc2)no1.CC(C)(C)c1noc(-c2ccccc2)n1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(F)(F)F.CCl.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C13H16N2O.3C13H9NO.2C12H14N2O.2C8H7NO.2C8H14.2C7H13N.2C7H8.C4H9NO.10C4H10.C2H3F3.C2H6.CH3Cl/c1-13(2,3)9-11-14-12(15-16-11)10-7-5-4-6-8-10;3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-12(2,3)11-13-10(15-14-11)9-7-5-4-6-8-9;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;2*1-6-9-7-4-2-3-5-8(7)10-6;2*1-2-5-8(4-1)6-3-7-8;2*1-2-4-7(3-1)5-8-6-7;2*1-7-5-3-2-4-6-7;1-3-6-4-2-5-1;10*1-4(2)3;1-2(3,4)5;2*1-2/h4-8H,9H2,1-3H3;3*1-9H;2*4-8H,1-3H3;2*2-5H,1H3;2*1-7H2;2*8H,1-6H2;2*2-6H,1H3;5H,1-4H2;10*4H,1-3H3;1H3;1-2H3;1H3
InChIKeyLNDSCTCITKSAKH-UHFFFAOYSA-N
MW2932.78 g/mol
LogP55.58
Rot. Bonds7

About bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane

bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane (PubChem CID 159399501) has the molecular formula C185H276ClF3N14O9 and a molecular weight of 2932.78 g/mol. Its IUPAC name is bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane.

Molecular Properties

Compound Namebis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane
PubChem CID159399501
Molecular FormulaC185H276ClF3N14O9
Molecular Weight2932.78 g/mol
Exact Mass2930.12
IUPAC Namebis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane
SMILESC1CCC2(C1)CCC2.C1CCC2(C1)CCC2.C1CCC2(C1)CNC2.C1CCC2(C1)CNC2.C1COCCN1.CC.CC(C)(C)Cc1nc(-c2ccccc2)no1.CC(C)(C)c1nc(-c2ccccc2)no1.CC(C)(C)c1noc(-c2ccccc2)n1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(F)(F)F.CCl.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C13H16N2O.3C13H9NO.2C12H14N2O.2C8H7NO.2C8H14.2C7H13N.2C7H8.C4H9NO.10C4H10.C2H3F3.C2H6.CH3Cl/c1-13(2,3)9-11-14-12(15-16-11)10-7-5-4-6-8-10;3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-12(2,3)11-13-10(15-14-11)9-7-5-4-6-8-9;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;2*1-6-9-7-4-2-3-5-8(7)10-6;2*1-2-5-8(4-1)6-3-7-8;2*1-2-4-7(3-1)5-8-6-7;2*1-7-5-3-2-4-6-7;1-3-6-4-2-5-1;10*1-4(2)3;1-2(3,4)5;2*1-2/h4-8H,9H2,1-3H3;3*1-9H;2*4-8H,1-3H3;2*2-5H,1H3;2*1-7H2;2*8H,1-6H2;2*2-6H,1H3;5H,1-4H2;10*4H,1-3H3;1H3;1-2H3;1H3
InChIKeyLNDSCTCITKSAKH-UHFFFAOYSA-N
XLogP55.58
TPSA292.23 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds7
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002932.78
LogP ≤ 555.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane?
The IUPAC name of bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane (CID 159399501) is bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane.
What is the SMILES notation for bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane?
The canonical SMILES for bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane is C1CCC2(C1)CCC2.C1CCC2(C1)CCC2.C1CCC2(C1)CNC2.C1CCC2(C1)CNC2.C1COCCN1.CC.CC(C)(C)Cc1nc(-c2ccccc2)no1.CC(C)(C)c1nc(-c2ccccc2)no1.CC(C)(C)c1noc(-c2ccccc2)n1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(F)(F)F.CCl.Cc1ccccc1.Cc1ccccc1.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane?
The InChIKey is LNDSCTCITKSAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.3C13H9NO.2C12H14N2O.2C8H7NO.2C8H14.2C7H13N.2C7H8.C4H9NO.10C4H10.C2H3F3.C2H6.CH3Cl/c1-13(2,3)9-11-14-12(15-16-11)10-7-5-4-6-8-10;3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-12(2,3)11-13-10(15-14-11)9-7-5-4-6-8-9;1-12(2,3)11-13-10(14-15-11)9-7-5-4-6-8-9;2*1-6-9-7-4-2-3-5-8(7)10-6;2*1-2-5-8(4-1)6-3-7-8;2*1-2-4-7(3-1)5-8-6-7;2*1-7-5-3-2-4-6-7;1-3-6-4-2-5-1;10*1-4(2)3;1-2(3,4)5;2*1-2/h4-8H,9H2,1-3H3;3*1-9H;2*4-8H,1-3H3;2*2-5H,1H3;2*1-7H2;2*8H,1-6H2;2*2-6H,1H3;5H,1-4H2;10*4H,1-3H3;1H3;1-2H3;1H3.
What are the key properties of bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane?
bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane has a molecular weight of 2932.78 g/mol, XLogP of 55.58, 7 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-azaspiro[3.4]octane);3-tert-butyl-5-phenyl-1,2,4-oxadiazole;5-tert-butyl-3-phenyl-1,2,4-oxadiazole;chloromethane;5-(2,2-dimethylpropyl)-3-phenyl-1,2,4-oxadiazole;ethane;bis(2-methyl-1,3-benzoxazole);decakis(2-methylpropane);morpholine;tris(2-phenyl-1,3-benzoxazole);bis(spiro[3.4]octane);toluene;1,1,1-trifluoroethane is sourced from PubChem (CID 159399501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).