1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)

C129H182N6O8S3 — CID 159809625

IUPAC1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)
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.CC(C)C.CC(C)C.O=C1CCc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nocc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H8O.C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H6N2.C7H5NO2.C7H5NO.C7H4O2S.11C4H10/c10-9-6-5-7-3-1-2-4-8(7)9;6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)5-9-8-7;8-7-9-5-3-1-2-4-6(5)10-7;11*1-4(2)3/h1-4H,5-6H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-5H;1-4H;11*4H,1-3H3
InChIKeyNKVWVDKGPWFVNS-UHFFFAOYSA-N
MW2041.11 g/mol
LogP39.58
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)

1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane) (PubChem CID 159809625) has the molecular formula C129H182N6O8S3 and a molecular weight of 2041.11 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane).

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)
PubChem CID159809625
Molecular FormulaC129H182N6O8S3
Molecular Weight2041.11 g/mol
Exact Mass2039.32
IUPAC Name1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)
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.CC(C)C.CC(C)C.O=C1CCc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nocc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H8O.C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H6N2.C7H5NO2.C7H5NO.C7H4O2S.11C4H10/c10-9-6-5-7-3-1-2-4-8(7)9;6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)5-9-8-7;8-7-9-5-3-1-2-4-6(5)10-7;11*1-4(2)3/h1-4H,5-6H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-5H;1-4H;11*4H,1-3H3
InChIKeyNKVWVDKGPWFVNS-UHFFFAOYSA-N
XLogP39.58
TPSA198.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.11
LogP ≤ 539.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane) with MolForge

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Related Compounds

4,7-dimethyl-1H-benzimidazole;4,7-dimethyl-1-benzofuran;4,7-dimethyl-1-benzothiophene;4,7-dimethyl-1,2-benzoxazole;1,4-dimethyl-9H-carbazole;1,5-dimethyl-9H-carbazole;5,8-dimethyl-2H-chromene;1,4-dimethylphenoxathiine;1,6-dimethylphenoxathiine;1,4-dimethylthianthrene;1,6-dimethylthianthrene;2,7-dimethylthianthrene;2,6-dimethyl-9H-thioxanthene;1,4-dimethyl-9H-xanthene;1,5-dimethyl-9H-xanthene
CID 157174080
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole;1,2,4-thiadiazole
CID 157208846
1H-benzimidazole;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;octakis(2-methylpropane)
CID 157244066
1H-benzimidazole;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indole;1H-indole;octakis(2-methylpropane)
CID 157500129
1H-benzimidazole;1-benzofuran;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);pentakis(2-methylpropane);2-propan-2-yl-1,3,3a,7a-tetrahydroisoindole;1-propan-2-yl-2,3-dihydroindole;1-propan-2-ylindole;2-propan-2-ylisoindole
CID 157723244
1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;hexakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-propan-2-yl-3,4-dihydro-2H-quinoline;1-propan-2-ylindole;2-propan-2-ylisoindole
CID 157873809
bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzodithiole;1-benzofuran;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
CID 157876958
benzene;1H-benzimidazole;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;3,4-dihydro-2H-naphthalen-1-one;1,4-dioxane;furan;1H-indole;isoquinoline;morpholine;naphthalene;oxane;oxan-2-one;1,2-oxazole;oxolane;oxolan-2-one;piperazine;piperidine;bis(pyridine);1H-pyrrole;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;thiophene
CID 157963916
1H-benzimidazole;1-benzofuran;2-benzofuran;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;1H-indazole;1H-indole
CID 157994332
1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;2,1-benzoxazole;furan;1H-indazole;1H-indole;undecakis(2-methylpropane);1,2-oxazole;1,3-oxazole;2-propan-2-yl-1,3-benzoxazole
CID 158081518
1H-benzimidazole;1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;1H-indole;nonakis(2-methylpropane)
CID 158261271
1-benzofuran;1,2-benzothiazole;1-benzothiophene;1,2-benzoxazole;9H-carbazole;1,3-dihydrobenzimidazol-2-one;1,3-dihydroindol-2-one;1H-indole-2,3-dione;1H-pyrrolo[2,3-c]pyridine;1H-quinazolin-2-one;3H-quinazolin-4-one;1H-quinolin-2-one;1H-quinolin-4-one
CID 158457790

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane) (CID 159809625) is 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane).
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane) 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.CC(C)C.CC(C)C.O=C1CCc2ccccc21.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nocc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)?
The InChIKey is NKVWVDKGPWFVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H6N2.C7H5NO2.C7H5NO.C7H4O2S.11C4H10/c10-9-6-5-7-3-1-2-4-8(7)9;6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-2-4-7-6(3-1)5-9-8-7;8-7-9-5-3-1-2-4-6(5)10-7;11*1-4(2)3/h1-4H,5-6H2;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-6H;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-5H;1-4H;11*4H,1-3H3.
What are the key properties of 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane)?
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane) has a molecular weight of 2041.11 g/mol, XLogP of 39.58, 0 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1-benzothiophene;1,3-benzoxathiol-2-one;2,1-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;undecakis(2-methylpropane) is sourced from PubChem (CID 159809625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).