1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine

C99H146N10O2S3 — CID 157244207

IUPAC1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine
SMILESCC(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.CN1CCOc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCS2.c1ccc2cnccc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cncnc1
InChIInChI=1S/C9H11NO.C9H7N.C8H8S.C8H6S.C7H6N2.C7H5NS.C6H4N2O.C5H5N.C4H4N2.9C4H10/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5-3-1;1-2-5-4-6-3-1;9*1-4(2)3/h2-5H,6-7H2,1H3;1-7H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H;1-5H;1-4H;9*4H,1-3H3
InChIKeyAVOIJABDVYWRNY-UHFFFAOYSA-N
MW1604.53 g/mol
LogP30.59
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine

1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine (PubChem CID 157244207) has the molecular formula C99H146N10O2S3 and a molecular weight of 1604.53 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine
PubChem CID157244207
Molecular FormulaC99H146N10O2S3
Molecular Weight1604.53 g/mol
Exact Mass1603.08
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine
SMILESCC(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.CN1CCOc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCS2.c1ccc2cnccc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cncnc1
InChIInChI=1S/C9H11NO.C9H7N.C8H8S.C8H6S.C7H6N2.C7H5NS.C6H4N2O.C5H5N.C4H4N2.9C4H10/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5-3-1;1-2-5-4-6-3-1;9*1-4(2)3/h2-5H,6-7H2,1H3;1-7H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H;1-5H;1-4H;9*4H,1-3H3
InChIKeyAVOIJABDVYWRNY-UHFFFAOYSA-N
XLogP30.59
TPSA144.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.53
LogP ≤ 530.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine with MolForge

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Related Compounds

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
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine;2-(3H-furan-3-id-2-yl)-1,3-benzothiazole;12H-phenanthro[9,10-b]pyridin-12-ide;2-phenyl-1H-benzimidazole;2-phenyl-1,3-benzoxazole;2-phenyl-1H-imidazole;1-phenylisoquinoline;2-phenyl-1,3-oxazole;2-phenylpyridine;2-phenylquinoline;2-phenyl-1,3-thiazole;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 160998536
1-cyclopentyl-3-propan-2-ylbenzene;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;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[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 161044231
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-lambda6-sulfane
CID 141316683
CID 157053806
CID 157053806
cumene;ethane;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;propan-2-ylcyclohexane;1-propan-2-ylcyclohexene;3-propan-2-ylcyclohexene;4-propan-2-ylcyclohexene;3-propan-2-ylpyridazine;3-propan-2-ylpyridine
CID 157055442
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;cinnoline;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydrobenzo[g]quinoline;1,2,3,4-tetrahydrocinnoline;1,2,3,4-tetrahydroquinazoline;bis(1,2,3,4-tetrahydroquinoline)
CID 157055905
2-isoquinolin-1-yl-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-benzo[b][1]benzazepin-1-ide;2-isoquinolin-3-yl-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-benzo[b][1]benzazepin-1-ide;2-(1-methylbenzimidazol-2-yl)-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-benzo[b][1]benzazepin-1-ide;hexakis(platinum(2+));2-pyrazol-1-yl-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-benzo[b][1]benzazepin-1-ide;2-[11-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-benzothiazole;2-[11-(3-pyridin-2-ylbenzene-2-id-1-yl)-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-benzoxazole
CID 157058840
bis(1-benzofuran);1-benzothiophene;docosakis(2,2-dimethylpropane);furan;isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methylimidazole;1-methylindole;bis(1-methylpyrrole);1,3-oxazole;phthalazine;pyrazine;pyridazine;bis(pyridine);quinoline;quinoxaline;1,3-thiazole;thiophene
CID 157060136

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine (CID 157244207) is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine is 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.CN1CCOc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCS2.c1ccc2cnccc2c1.c1ccc2onnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1cncnc1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine?
The InChIKey is AVOIJABDVYWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C9H7N.C8H8S.C8H6S.C7H6N2.C7H5NS.C6H4N2O.C5H5N.C4H4N2.9C4H10/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-8-9-6;1-2-4-6-5-3-1;1-2-5-4-6-3-1;9*1-4(2)3/h2-5H,6-7H2,1H3;1-7H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-5H;1-4H;1-5H;1-4H;9*4H,1-3H3.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine?
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine has a molecular weight of 1604.53 g/mol, XLogP of 30.59, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;2,3-dihydro-1-benzothiophene;isoquinoline;4-methyl-2,3-dihydro-1,4-benzoxazine;nonakis(2-methylpropane);pyridine;pyrimidine is sourced from PubChem (CID 157244207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).