8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone

C145H116F8N22O6S3 — CID 162282430

IUPAC8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone
SMILESCC(F)(F)c1cccc(C(F)(F)F)c1.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.O=C1c2ccccc2N=C2C=CC=CC12.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-n2ccnn2)cc1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1nn[nH]n1
InChIInChI=1S/C15H12N2.C13H9NO.C12H8O.C12H8S.C10H8.C9H7F5.C9H7NO.C9H7N.C8H5F3O.C8H7N3.C8H7N.C8H6S.C6H5N3.C4H4N2.C4H4O.C3H4N2.C3H3NO.C3H3NS.CH2N4/c1-3-7-12(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;1-2-6-10-8-4-3-7-9(10)5-1;1-8(10,11)6-3-2-4-7(5-6)9(12,13)14;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;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;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;5*1-2-4-5-3-1/h1-11H,(H,16,17);1-9H;2*1-8H;1-8H;2-5H,1H3;1-4,6H,5H2;1-7H;1-5H;1-7H;1-6,9H;1-6H;1-4H,(H,7,8,9);1-4H;1-4H;1-3H,(H,4,5);2*1-3H;1H,(H,2,3,4,5)
InChIKeyDVIFJPAPDORHNN-UHFFFAOYSA-N
MW2510.86 g/mol
LogP37.86
Rot. Bonds5

About 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone

8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone (PubChem CID 162282430) has the molecular formula C145H116F8N22O6S3 and a molecular weight of 2510.86 g/mol. Its IUPAC name is 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone.

Molecular Properties

Compound Name8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone
PubChem CID162282430
Molecular FormulaC145H116F8N22O6S3
Molecular Weight2510.86 g/mol
Exact Mass2508.85
IUPAC Name8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone
SMILESCC(F)(F)c1cccc(C(F)(F)F)c1.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.O=C1c2ccccc2N=C2C=CC=CC12.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-n2ccnn2)cc1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1nn[nH]n1
InChIInChI=1S/C15H12N2.C13H9NO.C12H8O.C12H8S.C10H8.C9H7F5.C9H7NO.C9H7N.C8H5F3O.C8H7N3.C8H7N.C8H6S.C6H5N3.C4H4N2.C4H4O.C3H4N2.C3H3NO.C3H3NS.CH2N4/c1-3-7-12(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;1-2-6-10-8-4-3-7-9(10)5-1;1-8(10,11)6-3-2-4-7(5-6)9(12,13)14;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;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;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;5*1-2-4-5-3-1/h1-11H,(H,16,17);1-9H;2*1-8H;1-8H;2-5H,1H3;1-4,6H,5H2;1-7H;1-5H;1-7H;1-6,9H;1-6H;1-4H,(H,7,8,9);1-4H;1-4H;1-3H,(H,4,5);2*1-3H;1H,(H,2,3,4,5)
InChIKeyDVIFJPAPDORHNN-UHFFFAOYSA-N
XLogP37.86
TPSA379.69 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds5
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002510.86
LogP ≤ 537.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone with MolForge

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Related Compounds

CID 159320113
CID 159320113
CID 160685155
CID 160685155
1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;furan;methane;naphthalene;1,2,4-oxadiazole;1-phenyltriazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;1,3,4-thiadiazole;2H-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162272411
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
8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;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-phenyltetrazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;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 162300075
ethane;4-methyldibenzofuran;4-methyldibenzothiophene;5-methyl-1H-indole;3-methylisoquinoline;5-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-one;1-methylpyrrolidine;3-methylquinazolin-4-one;2-methylquinoline;6-methyl-1,2,3,4-tetrahydronaphthalene;3-methylthieno[3,2-d]pyrimidin-4-one
CID 157142266
benzene;1-benzothiophene;1,2-benzoxazole;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;morpholine;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;oxolane;piperazine;piperidine;1H-pyrazole;pyridine;pyrrolidine;1,2-thiazole;1,3-thiazole;thiophene
CID 157153397
2-benzofuran;2H-chromene;cinnoline;furan;1H-imidazole;1H-indazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,8-naphthyridine;1,2-oxazole;phenoxathiine;phthalazine;7H-purine;2H-pyran;pyrazine;pyrazino[2,3-b]pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;quinazoline;quinoline;4H-quinolizine;quinoxaline;thianthrene;1,2-thiazole;thiophene;9H-xanthene
CID 157304081
2-tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;bis(5-tert-butyl-1H-pyrazole);2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline;5-tert-butyl-1H-1,2,4-triazole
CID 157681842
1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;1,2-oxazole;pyrazine;pyridazine;pyrimidine;quinoline;1,2-thiazole
CID 157702801
1H-benzimidazole;bis(1-benzofuran);bis(1-benzothiophene);cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 157752070
2,7-dimethylnaphthalene;bis(5-methyl-1,2-benzothiazol-3-amine);bis(5-methyl-1,2-benzoxazol-3-amine);5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydroisoindol-1-one;2-methylfuro[3,2-c]pyridin-4-amine;5-methyl-1H-indazole;5-methyl-3H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;bis(6-methyl-3H-isoindol-1-amine);6-methyl-1H-isoindole;N-(7-methylnaphthalen-2-yl)formamide;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;2-methylthieno[3,2-c]pyridin-4-amine
CID 157832637

Frequently Asked Questions

What is the IUPAC name of 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone?
The IUPAC name of 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone (CID 162282430) is 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone.
What is the SMILES notation for 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone?
The canonical SMILES for 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone is CC(F)(F)c1cccc(C(F)(F)F)c1.O=C(c1ccccc1)C(F)(F)F.O=C1CC=Nc2ccccc21.O=C1c2ccccc2N=C2C=CC=CC12.c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1.c1ccc(-n2ccnn2)cc1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2sccc2c1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1nn[nH]n1.
What is the InChIKey of 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone?
The InChIKey is DVIFJPAPDORHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2.C13H9NO.C12H8O.C12H8S.C10H8.C9H7F5.C9H7NO.C9H7N.C8H5F3O.C8H7N3.C8H7N.C8H6S.C6H5N3.C4H4N2.C4H4O.C3H4N2.C3H3NO.C3H3NS.CH2N4/c1-3-7-12(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;1-2-6-10-8-4-3-7-9(10)5-1;1-8(10,11)6-3-2-4-7(5-6)9(12,13)14;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;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;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;5*1-2-4-5-3-1/h1-11H,(H,16,17);1-9H;2*1-8H;1-8H;2-5H,1H3;1-4,6H,5H2;1-7H;1-5H;1-7H;1-6,9H;1-6H;1-4H,(H,7,8,9);1-4H;1-4H;1-3H,(H,4,5);2*1-3H;1H,(H,2,3,4,5).
What are the key properties of 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone?
8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone has a molecular weight of 2510.86 g/mol, XLogP of 37.86, 5 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;dibenzofuran;dibenzothiophene;1-(1,1-difluoroethyl)-3-(trifluoromethyl)benzene;3,5-diphenyl-1H-pyrazole;furan;1H-indole;naphthalene;1,2-oxazole;1-phenyltriazole;1H-pyrazole;pyridazine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,2-thiazole;2,2,2-trifluoro-1-phenylethanone is sourced from PubChem (CID 162282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).