8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone

C164H127F9N36O6S3 — CID 162300074

IUPAC8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
SMILESFC(F)(F)c1cccc(C(F)(F)F)c1.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.O=C1c2ccccc2N=C2C=CC=CC12.c1cc2[nH]ccc2cn1.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2ncnc(-c3ccccc3)n2)cc1.c1ccc(-n2ccnn2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1cnc2cn[nH]c2c1.c1cnc2ncccc2c1.c1cocn1.c1nc[nH]n1.c1ncncn1.c1ncon1.c1nn[nH]n1.c1nncs1
InChIInChI=1S/C15H11N3.C15H12N2.C13H9NO.C12H8O.C12H8S.C9H7NO.2C9H7N.C8H4F6.C8H5F3O.C8H7N3.C8H6N2.C8H6S.C7H6N2.C6H5N3.C4H4N2.C3H3N3.C3H3NO.C2H3N3.C2H2N2O.C2H2N2S.CH2N4/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;9-8(10,11)7(12)6-4-2-1-3-5-6;1-2-4-8(5-3-1)11-7-6-9-10-11;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-2-5-6(7-3-1)4-8-9-5;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h1-11H;1-11H,(H,16,17);1-9H;2*1-8H;1-4,6H,5H2;2*1-7H;1-4H;1-5H;1-7H;1-6H;1-6H;1-5,9H;1-4H,(H,8,9);1-4H;1-3H;1-3H;1-2H,(H,3,4,5);2*1-2H;1H,(H,2,3,4,5)
InChIKeyBABIFVZSMDSDCU-UHFFFAOYSA-N
MW2965.25 g/mol
LogP38.84
Rot. Bonds6

About 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone

8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone (PubChem CID 162300074) has the molecular formula C164H127F9N36O6S3 and a molecular weight of 2965.25 g/mol. Its IUPAC name is 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone.

Molecular Properties

Compound Name8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
PubChem CID162300074
Molecular FormulaC164H127F9N36O6S3
Molecular Weight2965.25 g/mol
Exact Mass2962.98
IUPAC Name8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
SMILESFC(F)(F)c1cccc(C(F)(F)F)c1.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.O=C1c2ccccc2N=C2C=CC=CC12.c1cc2[nH]ccc2cn1.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2ncnc(-c3ccccc3)n2)cc1.c1ccc(-n2ccnn2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1cnc2cn[nH]c2c1.c1cnc2ncccc2c1.c1cocn1.c1nc[nH]n1.c1ncncn1.c1ncon1.c1nn[nH]n1.c1nncs1
InChIInChI=1S/C15H11N3.C15H12N2.C13H9NO.C12H8O.C12H8S.C9H7NO.2C9H7N.C8H4F6.C8H5F3O.C8H7N3.C8H6N2.C8H6S.C7H6N2.C6H5N3.C4H4N2.C3H3N3.C3H3NO.C2H3N3.C2H2N2O.C2H2N2S.CH2N4/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;9-8(10,11)7(12)6-4-2-1-3-5-6;1-2-4-8(5-3-1)11-7-6-9-10-11;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-2-5-6(7-3-1)4-8-9-5;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h1-11H;1-11H,(H,16,17);1-9H;2*1-8H;1-4,6H,5H2;2*1-7H;1-4H;1-5H;1-7H;1-6H;1-6H;1-5,9H;1-4H,(H,8,9);1-4H;1-3H;1-3H;1-2H,(H,3,4,5);2*1-2H;1H,(H,2,3,4,5)
InChIKeyBABIFVZSMDSDCU-UHFFFAOYSA-N
XLogP38.84
TPSA560.15 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds6
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002965.25
LogP ≤ 538.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone with MolForge

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Related Compounds

2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
1H-benzimidazole;1-(2-chlorophenyl)pyrazole;5-(1,1-difluoroethyl)-1-methylpyrazole;2,3-dihydro-1H-benzo[de]isoquinoline;2,3-dihydro-1H-indole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;1-(2-fluorophenyl)pyrazole;2-methoxypyridine;3-methoxypyridine;6-methylimidazo[1,2-a]pyridine;5-methyl-3-phenyl-1,2,4-oxadiazole;1-(3-methylphenyl)pyrazole;1-(4-methylphenyl)pyrazole;1,6-naphthyridine;2-pyridin-3-yl-1,3-oxazole;3-(1H-pyrrol-2-yl)pyridine;4-(3H-pyrrol-5-yl)pyridine;quinoline;5,6,7,8-tetrahydro-1,6-naphthyridine;thieno[2,3-b]pyrazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 157674447
1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1-methyl-5-(trifluoromethyl)pyrazole;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrido[4,3-b][1,6]naphthyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine;5-(trifluoromethyl)-1H-pyrazole
CID 157712548
benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;5-(1,1-difluoroethyl)-1-methylpyrazole;5-(1,1-difluoroethyl)-1H-pyrazole;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;methane;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 157989050
1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;5H-imidazo[1,2-b]pyrazole;1H-imidazole;1H-indazole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1-methyl-5-(trifluoromethyl)pyrazole;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrido[4,3-b][1,6]naphthyridine;pyrimidine;1H-pyrrole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158082249
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;bis(thieno[2,3-c]pyridine);thiophene;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158113572
1-(2-chlorophenyl)pyrazole;5-(1,1-difluoroethyl)-1-methylpyrazole;2,3-dihydro-1H-benzo[de]isoquinoline;2,3-dihydro-1H-indole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;1-(2-fluorophenyl)pyrazole;1H-imidazo[4,5-b]pyridine;2-methoxypyridine;3-methoxypyridine;6-methylimidazo[1,2-a]pyridine;5-methyl-3-phenyl-1,2,4-oxadiazole;1-(3-methylphenyl)pyrazole;1-(4-methylphenyl)pyrazole;1,6-naphthyridine;2-pyridin-3-yl-1,3-oxazole;3-(1H-pyrrol-2-yl)pyridine;quinoline;5,6,7,8-tetrahydro-1,6-naphthyridine;thieno[2,3-b]pyrazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 159079495
CID 159320113
CID 159320113
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
2-tert-butylbenzonitrile;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylimidazole;2-tert-butyl-3H-indole;3-tert-butylisoquinoline;4-tert-butyl-1-methylpyrazole;4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butylquinazoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;4-(2,2-dimethylpropyl)oxane
CID 159544015

Frequently Asked Questions

What is the IUPAC name of 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone?
The IUPAC name of 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone (CID 162300074) is 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone.
What is the SMILES notation for 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone?
The canonical SMILES for 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone is FC(F)(F)c1cccc(C(F)(F)F)c1.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.O=C1c2ccccc2N=C2C=CC=CC12.c1cc2[nH]ccc2cn1.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-c2ncnc(-c3ccccc3)n2)cc1.c1ccc(-n2ccnn2)cc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1cnc2cn[nH]c2c1.c1cnc2ncccc2c1.c1cocn1.c1nc[nH]n1.c1ncncn1.c1ncon1.c1nn[nH]n1.c1nncs1.
What is the InChIKey of 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone?
The InChIKey is BABIFVZSMDSDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3.C15H12N2.C13H9NO.C12H8O.C12H8S.C9H7NO.2C9H7N.C8H4F6.C8H5F3O.C8H7N3.C8H6N2.C8H6S.C7H6N2.C6H5N3.C4H4N2.C3H3N3.C3H3NO.C2H3N3.C2H2N2O.C2H2N2S.CH2N4/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13;1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13;15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;11-9-5-6-10-8-4-2-1-3-7(8)9;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;9-8(10,11)7(12)6-4-2-1-3-5-6;1-2-4-8(5-3-1)11-7-6-9-10-11;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-6-9-8;1-4-9-7-2-3-8-5-6(1)7;1-2-5-6(7-3-1)4-8-9-5;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*1-3-2-5-4-1;1-3-4-2-5-1;1-2-4-5-3-1/h1-11H;1-11H,(H,16,17);1-9H;2*1-8H;1-4,6H,5H2;2*1-7H;1-4H;1-5H;1-7H;1-6H;1-6H;1-5,9H;1-4H,(H,8,9);1-4H;1-3H;1-3H;1-2H,(H,3,4,5);2*1-2H;1H,(H,2,3,4,5).
What are the key properties of 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone?
8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone has a molecular weight of 2965.25 g/mol, XLogP of 38.84, 6 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone is sourced from PubChem (CID 162300074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).