1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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)

C128H181N7O9S3 — CID 158689772

IUPAC1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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]c2ccccc2[nH]1.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H8O.C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H6N2O.C7H5NO2.C7H4O2S.C6H4N2O.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;10-7-8-5-3-1-2-4-6(5)9-7;9-7-8-5-3-1-2-4-6(5)10-7;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;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;1-4H,(H2,8,9,10);1-4H,(H,8,9);1-4H;1-4H;11*4H,1-3H3
InChIKeyIGEUCTRZZMSEME-UHFFFAOYSA-N
MW2058.10 g/mol
LogP38.27
Rot. Bonds

About 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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)

1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 158689772) has the molecular formula C128H181N7O9S3 and a molecular weight of 2058.10 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 Name1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 CID158689772
Molecular FormulaC128H181N7O9S3
Molecular Weight2058.10 g/mol
Exact Mass2056.31
IUPAC Name1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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]c2ccccc2[nH]1.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C9H8O.C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H6N2O.C7H5NO2.C7H4O2S.C6H4N2O.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;10-7-8-5-3-1-2-4-6(5)9-7;9-7-8-5-3-1-2-4-6(5)10-7;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;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;1-4H,(H2,8,9,10);1-4H,(H,8,9);1-4H;1-4H;11*4H,1-3H3
InChIKeyIGEUCTRZZMSEME-UHFFFAOYSA-N
XLogP38.27
TPSA231.04 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.10
LogP ≤ 538.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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

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;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
1H-benzimidazole;1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;2,3-dihydro-1H-indole;1H-indole;octakis(2-methylpropane)
CID 159014058
bis(1H-benzimidazole);1,3-benzodithiole;1-benzofuran;1-benzothiophene;bis(1,3-benzoxathiole);1,3-benzoxazole;2,3-dihydro-1-benzofuran;1H-indole
CID 159174920
1-benzofuran;1-benzothiophene;dibenzofuran;ethane;1H-indole;tris(2-methyl-1,3-benzoxazole);molecular hydrogen;9H-pyrido[3,4-b]indole
CID 159736081
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
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;1-propan-2-ylindole;2-propan-2-ylisoindole
CID 160971222
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-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;1H-indole;methane;undecakis(2-methylpropane)
CID 160999484
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;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole
CID 161008149

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 158689772) is 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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]c2ccccc2[nH]1.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 IGEUCTRZZMSEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C8H9N.C8H7N.C8H8O.C8H6O.C8H8S.C8H6S.C7H6N2O.C7H5NO2.C7H4O2S.C6H4N2O.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;10-7-8-5-3-1-2-4-6(5)9-7;9-7-8-5-3-1-2-4-6(5)10-7;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;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;1-4H,(H2,8,9,10);1-4H,(H,8,9);1-4H;1-4H;11*4H,1-3H3.
What are the key properties of 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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)?
1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 2058.10 g/mol, XLogP of 38.27, 0 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;2,1,3-benzoxadiazole;1,3-benzoxathiol-2-one;3H-1,3-benzoxazol-2-one;1,3-dihydrobenzimidazol-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 158689772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).