1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine

C78H128N4O4S — CID 157099183

IUPAC1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
SMILESCC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1Cc2ccccc2N1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1
InChIInChI=1S/C8H7NO.C8H8O2.C8H6O.C8H6S.C7H6N2.C5H5N.6C4H10.5C2H6/c10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;6*1-4(2)3;5*1-2/h1-4H,5H2,(H,9,10);1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-5H;6*4H,1-3H3;5*1-2H3
InChIKeyAFOKGCXNUTYZQL-UHFFFAOYSA-N
MW1217.97 g/mol
LogP25.72
Rot. Bonds

About 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine

1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine (PubChem CID 157099183) has the molecular formula C78H128N4O4S and a molecular weight of 1217.97 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
PubChem CID157099183
Molecular FormulaC78H128N4O4S
Molecular Weight1217.97 g/mol
Exact Mass1216.97
IUPAC Name1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
SMILESCC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1Cc2ccccc2N1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1
InChIInChI=1S/C8H7NO.C8H8O2.C8H6O.C8H6S.C7H6N2.C5H5N.6C4H10.5C2H6/c10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;6*1-4(2)3;5*1-2/h1-4H,5H2,(H,9,10);1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-5H;6*4H,1-3H3;5*1-2H3
InChIKeyAFOKGCXNUTYZQL-UHFFFAOYSA-N
XLogP25.72
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.97
LogP ≤ 525.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine with MolForge

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Related Compounds

3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
CID 140997535
2-[5-(furan-2-yl)-2-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-6,6-bis(1H-pyrrol-2-yl)-4-thiophen-2-ylcyclohexa-2,4-dien-1-yl]quinoline
CID 141213927
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylindazole;3-propan-2-yl-2H-indazole;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157071553
1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 157124936
cumene;2-propan-2-yl-1-benzofuran;2-propan-2-ylfuran;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;2-propan-2-ylthiophene
CID 157157091
2,3-Dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;2,3-dimethylfuran;3,4-dimethylfuran;2,3-dimethylnaphthalene;2,3-dimethylpyridine;2,3-dimethylthiophene;3,4-dimethylthiophene;1-methyl-2-(2-methylphenyl)benzene;1,2,3-trimethylindole;1,2,3-trimethylnaphthalene;1,3,4-trimethylpyrazole;1,2,3-trimethylpyrrole;1,3,4-trimethylpyrrole;1,2-xylene
CID 157173412
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
1-benzothiophene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
CID 157435392
1,3-benzodioxole;1,3-benzodithiole;bis(1-benzofuran);1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1,4-benzodithiine;2,3-dihydro-1,4-benzoxathiine;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;bis(1H-indole)
CID 157448106
benzene;1-benzofuran;1-benzothiophene;ethane;furan;1H-indole;pyridine;1H-pyrrole;thiophene
CID 157845130
2,3-Dimethyl-1-benzofuran;2,3-dimethyl-1-benzothiophene;2,3-dimethylfuran;3,4-dimethylfuran;1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;2,3-dimethylpyridine;2,3-dimethylthiophene;3,4-dimethylthiophene;1-methyl-2-(2-methylphenyl)benzene;1,2,3-trimethylindole;1,3,4-trimethylpyrazole;1,2,3-trimethylpyrrole;1,3,4-trimethylpyrrole;1,2-xylene
CID 157847463
1,3-benzodioxole;1-benzofuran;1-benzothiophene;ethane;1H-indole;isoquinoline;octakis(2-methylpropane);naphthalene;3-propan-2-yl-3H-2-benzofuran-1-one;2-propan-2-ylisoindole-1,3-dione;quinoline;1,2,3,4-tetrahydroisoquinoline
CID 158253510

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine?
The IUPAC name of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine (CID 157099183) is 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine?
The canonical SMILES for 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine is CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1Cc2ccccc2N1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine?
The InChIKey is AFOKGCXNUTYZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C8H8O2.C8H6O.C8H6S.C7H6N2.C5H5N.6C4H10.5C2H6/c10-8-5-6-3-1-2-4-7(6)9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1;6*1-4(2)3;5*1-2/h1-4H,5H2,(H,9,10);1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-5H;6*4H,1-3H3;5*1-2H3.
What are the key properties of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine?
1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine has a molecular weight of 1217.97 g/mol, XLogP of 25.72, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine is sourced from PubChem (CID 157099183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).