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)

C91H127N7O6S2 — CID 159014058

IUPAC1H-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)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H9N.C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NO2.C7H4O2S.C6H4N2O.8C4H10/c4*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;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;8*1-4(2)3/h1-4,9H,5-6H2;1-6,9H;2*1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-4H;1-4H;8*4H,1-3H3
InChIKeyJSWBOJHWKQUALC-UHFFFAOYSA-N
MW1479.19 g/mol
LogP28.22
Rot. Bonds

About 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)

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) (PubChem CID 159014058) has the molecular formula C91H127N7O6S2 and a molecular weight of 1479.19 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1H-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)
PubChem CID159014058
Molecular FormulaC91H127N7O6S2
Molecular Weight1479.19 g/mol
Exact Mass1477.93
IUPAC Name1H-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)
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1
InChIInChI=1S/C8H9N.C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NO2.C7H4O2S.C6H4N2O.8C4H10/c4*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;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;8*1-4(2)3/h1-4,9H,5-6H2;1-6,9H;2*1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-4H;1-4H;8*4H,1-3H3
InChIKeyJSWBOJHWKQUALC-UHFFFAOYSA-N
XLogP28.22
TPSA184.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.19
LogP ≤ 528.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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) with MolForge

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Related Compounds

1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indole
CID 69368831
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;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 157375660
azane;bis(1H-benzimidazole);bis(1-benzofuran);bis(1,2-benzothiazole);bis(1,3-benzothiazole);bis(1-benzothiophene);bis(1,2-benzoxazole);bis(1,3-benzoxazole);octadecakis(2,2-dimethylpropane);ethane;bis(1H-indazole);bis(1H-indole)
CID 157415310
1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;ethane;1H-indazole;1H-indole
CID 157480608
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;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1H-indole;ethane;1H-imidazole;1,2,4-oxadiazole;1,3-oxazole;pyridine;1H-pyrrole;1,3-thiazole;thiophene
CID 157574976
1H-benzimidazole;1-benzofuran;1-benzothiophene;1,4-dioxane;1,4-dithiane;ethane;bis(1H-indole);indolizine;thiomorpholine
CID 157711458
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) 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.O=c1[nH]c2ccccc2o1.O=c1oc2ccccc2s1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2nonc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.
What is the InChIKey of 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)?
The InChIKey is JSWBOJHWKQUALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NO2.C7H4O2S.C6H4N2O.8C4H10/c4*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;8-7-9-5-3-1-2-4-6(5)10-7;1-2-4-6-5(3-1)7-9-8-6;8*1-4(2)3/h1-4,9H,5-6H2;1-6,9H;2*1-6H;1-5H,(H,8,9);1-4H,(H,8,9);1-4H;1-4H;8*4H,1-3H3.
What are the key properties of 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)?
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) has a molecular weight of 1479.19 g/mol, XLogP of 28.22, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159014058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).