1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole

C91H79N19OS — CID 157253196

IUPAC1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole
SMILESCCc1nc2ccccc2n1C.Cc1ccc2c3cccnc3c3ncccc3c2n1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ncncn1.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.[C-]#[N+]c1ccc(-n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C16H11N3.C15H11N3.C14H12N2.C11H9N5.C10H12N2.C9H10N2.C8H7NO.C8H7NS/c1-10-6-7-12-11-4-2-8-17-15(11)16-13(14(12)19-10)5-3-9-18-16;1-11-17-14-5-3-4-6-15(14)18(11)13-9-7-12(16-2)8-10-13;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-8-15-9-4-2-3-5-10(9)16(8)11-13-6-12-7-14-11;1-3-10-11-8-6-4-5-7-9(8)12(10)2;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-9H,1H3;3-10H,1H3;2-10H,1H3;2-7H,1H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2*2-5H,1H3
InChIKeyAWOOVSYHHFZDMK-UHFFFAOYSA-N
MW1486.83 g/mol
LogP21.14
Rot. Bonds4

About 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole

1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole (PubChem CID 157253196) has the molecular formula C91H79N19OS and a molecular weight of 1486.83 g/mol. Its IUPAC name is 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole.

Molecular Properties

Compound Name1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole
PubChem CID157253196
Molecular FormulaC91H79N19OS
Molecular Weight1486.83 g/mol
Exact Mass1485.64
IUPAC Name1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole
SMILESCCc1nc2ccccc2n1C.Cc1ccc2c3cccnc3c3ncccc3c2n1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ncncn1.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.[C-]#[N+]c1ccc(-n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C16H11N3.C15H11N3.C14H12N2.C11H9N5.C10H12N2.C9H10N2.C8H7NO.C8H7NS/c1-10-6-7-12-11-4-2-8-17-15(11)16-13(14(12)19-10)5-3-9-18-16;1-11-17-14-5-3-4-6-15(14)18(11)13-9-7-12(16-2)8-10-13;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-8-15-9-4-2-3-5-10(9)16(8)11-13-6-12-7-14-11;1-3-10-11-8-6-4-5-7-9(8)12(10)2;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-9H,1H3;3-10H,1H3;2-10H,1H3;2-7H,1H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2*2-5H,1H3
InChIKeyAWOOVSYHHFZDMK-UHFFFAOYSA-N
XLogP21.14
TPSA209.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.83
LogP ≤ 521.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole with MolForge

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Related Compounds

1-Cyclohexyl-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;9-phenyl-4-propan-2-ylcarbazole;1-phenyl-2-(4-propan-2-ylphenyl)benzimidazole;4-propan-2-ylbenzonitrile;5-propan-2-yl-1,2-dihydroacenaphthylene;1-propan-2-ylisoquinoline;2-(4-propan-2-ylphenyl)-1,3-benzothiazole;2-(4-propan-2-ylphenyl)-1,3-benzoxazole;9-(4-propan-2-ylphenyl)carbazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylquinoline;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene;1-propan-2-yl-4-(trifluoromethyl)benzene;trimethyl-(4-propan-2-ylphenyl)silane;triphenyl-(4-propan-2-ylphenyl)silane
CID 157063515
12,12-Dimethyl-11-[3-(4,5,6-triphenylpyrimidin-2-yl)phenyl]indeno[2,1-a]carbazole;2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]-1,3-benzoxazole;4,5,6-triphenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalen-1-yl]phenyl]pyrimidine
CID 157288939
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
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
6-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;6-fluoro-N-[2-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine;1-methyl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]benzimidazole;N-[2-(4-naphthalen-2-ylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 157832980
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
2,5-Dimethyl-1,3-benzothiazole;1-methoxy-4-methylbenzene;5-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;5-methyl-2,1,3-benzoxadiazole;2-methyl-1,3-benzoxazole;3-methyl-5-phenyl-1,2,4-oxadiazole;2-methylpyrazine;2-methylpyrimidine;2-methyl-[1,3]thiazolo[5,4-b]pyridine;2-methyl-4-thiophen-2-ylpyrimidine;2-methyl-5-(trifluoromethyl)pyridine
CID 158298930
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
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
CID 158633368
CID 158633368
1-(1,1-Difluoroethyl)-3-methyl-5-(trifluoromethyl)benzene;2,6-dimethyl-1,3-benzothiazole;2,5-dimethyl-1-benzothiophene;2,6-dimethyl-1,3-benzoxazole;3,7-dimethylimidazo[4,5-f]benzimidazole;2,3-dimethyl-1,10-phenanthroline;10-methylacridin-9-one;4-methylbenzene-1,2-dicarbonitrile;4-methyl-[1]benzothiolo[2,3-b]pyridine;9-methylcarbazole;4-methyldibenzothiophene;6-methyl-2-phenyl-1,3-benzoxazole;1-(4-methylphenyl)ethanone;9-methylpyrido[2,3-b]indole;3-methylquinoline;8-methyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2,2,2-trifluoro-1-(3-methylphenyl)ethanone
CID 158821818
6-[2-(Benzimidazol-1-yl)ethyl]-5-phenylindolo[2,3-b]indole;9-[8-(2-dibenzofuran-2-ylethyl)dibenzofuran-4-yl]carbazole-3-carbonitrile;9,9-dimethyl-10-[2-[3-(2,2,3,3-tetrafluoropropyl)carbazol-9-yl]ethyl]acridine;3-[5-[2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)ethyl]-3-pyridinyl]benzonitrile;2-[2-(5-phenylindolo[2,3-b]carbazol-7-yl)ethyl]-1,3-benzothiazole;9-phenyl-14-[2-(1-phenylbenzimidazol-2-yl)ethyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-phenyl-6-(2-pyrimidin-5-ylethyl)indolo[2,3-b]indole;12-phenyl-5-(pyrimidin-5-yloxymethyl)indolo[3,2-c]carbazole
CID 159195948

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole?
The IUPAC name of 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole (CID 157253196) is 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole.
What is the SMILES notation for 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole?
The canonical SMILES for 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole is CCc1nc2ccccc2n1C.Cc1ccc2c3cccnc3c3ncccc3c2n1.Cc1nc2ccccc2n1-c1ccccc1.Cc1nc2ccccc2n1-c1ncncn1.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.[C-]#[N+]c1ccc(-n2c(C)nc3ccccc32)cc1.
What is the InChIKey of 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole?
The InChIKey is AWOOVSYHHFZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3.C15H11N3.C14H12N2.C11H9N5.C10H12N2.C9H10N2.C8H7NO.C8H7NS/c1-10-6-7-12-11-4-2-8-17-15(11)16-13(14(12)19-10)5-3-9-18-16;1-11-17-14-5-3-4-6-15(14)18(11)13-9-7-12(16-2)8-10-13;1-11-15-13-9-5-6-10-14(13)16(11)12-7-3-2-4-8-12;1-8-15-9-4-2-3-5-10(9)16(8)11-13-6-12-7-14-11;1-3-10-11-8-6-4-5-7-9(8)12(10)2;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-6-9-7-4-2-3-5-8(7)10-6/h2-9H,1H3;3-10H,1H3;2-10H,1H3;2-7H,1H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2*2-5H,1H3.
What are the key properties of 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole?
1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole has a molecular weight of 1486.83 g/mol, XLogP of 21.14, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylbenzimidazole;2-ethyl-1-methylbenzimidazole;1-(4-isocyanophenyl)-2-methylbenzimidazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methyl-1-phenylbenzimidazole;6-methylpyrido[3,2-f][1,7]phenanthroline;2-methyl-1-(1,3,5-triazin-2-yl)benzimidazole is sourced from PubChem (CID 157253196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).