1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline

C84H65N17O2S2 — CID 158497886

IUPAC1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
SMILESc1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c[nH]cc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2ncncc2n1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C12H9N.C9H7N.C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H4N4.C5H4N4/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-4-5(8-2-6-1)9-3-7-4/h1-8,13H;1-7H;1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-4H;1-3H,(H,6,7,8,9)
InChIKeyHJNDHYXJJSEXSA-UHFFFAOYSA-N
MW1408.69 g/mol
LogP21.08
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline (PubChem CID 158497886) has the molecular formula C84H65N17O2S2 and a molecular weight of 1408.69 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
PubChem CID158497886
Molecular FormulaC84H65N17O2S2
Molecular Weight1408.69 g/mol
Exact Mass1407.49
IUPAC Name1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline
SMILESc1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c[nH]cc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2ncncc2n1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C12H9N.C9H7N.C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H4N4.C5H4N4/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-4-5(8-2-6-1)9-3-7-4/h1-8,13H;1-7H;1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-4H;1-3H,(H,6,7,8,9)
InChIKeyHJNDHYXJJSEXSA-UHFFFAOYSA-N
XLogP21.08
TPSA259.91 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001408.69
LogP ≤ 521.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline with MolForge

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indazole;2H-isoindole;7H-purine;quinoline
CID 159084815
benzene;1H-benzimidazole;1-benzofuran;2-benzofuran;benzo[h]quinoline;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;bis(cyclopenta-1,3-diene);dibenzofuran;dibenzothiophene;9H-fluorene;furan;1H-indazole;1H-indene;1H-indole;2H-isoindole;naphthalene;phenanthrene;1,10-phenanthroline;pyrazine;pyridazine;pyridine;9H-pyrido[2,3-b]indole;pyrimidine;quinazoline;quinoline;quinoxaline;thiophene;1,3,5-triazine
CID 162129655
4a,8a-dihydrochromen-2-one;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;quinoline
CID 160621867
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 167675884
1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
CID 161137361
1H-benzimidazole;1-benzofuran;2-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;2-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;6H-cyclopenta[b]pyridine;7H-cyclopenta[b]pyridine;6H-cyclopenta[c]pyridine;ethane;1H-imidazo[4,5-b]pyridine;1H-indazole;2H-indene;1H-indole;isoquinoline;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;phthalazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinazoline;quinoline;quinoxaline
CID 163509939
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;ethane;1H-indazole;quinoline
CID 160876829
1H-benzimidazole;1-benzofuran;1-benzothiophene;2H-benzotriazole;1H-imidazo[4,5-b]pyridine;3H-imidazo[4,5-c]pyridine;1H-indazole;1H-indole;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine
CID 158039060
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;3H-indazole;quinoline
CID 158886677
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;furan;1H-imidazole;1H-indole;1,6-naphthyridine;1,3-oxazole;1H-phenanthro[9,10-d]imidazole;propane;pyridine;pyrido[1,2-a]benzimidazole;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene;1,3,5-triazine;1H-1,2,4-triazole
CID 159101824
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5,6-dihydro-4H-cyclopenta[b]furan;5,6-dihydro-4H-cyclopenta[b]thiophene;ethane;1H-indole;[1,3]oxazolo[4,5-b]pyridine;1,4,5,6-tetrahydrocyclopenta[b]pyrrole
CID 159656983
1H-benzimidazole;1-benzofuran;1-benzothiophene;ethane;bis(1H-indazole);1H-indene;1H-indole;naphthalene
CID 159812743

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline (CID 158497886) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline is c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2c[nH]cc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1cnc2ncncc2n1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline?
The InChIKey is HJNDHYXJJSEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.C9H7N.C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H4N4.C5H4N4/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-9-6-5(8-1)3-7-4-10-6;1-4-5(8-2-6-1)9-3-7-4/h1-8,13H;1-7H;1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-4H;1-3H,(H,6,7,8,9).
What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline?
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline has a molecular weight of 1408.69 g/mol, XLogP of 21.08, 0 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;1H-indazole;2H-isoindole;pteridine;7H-purine;quinoline is sourced from PubChem (CID 158497886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).