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

C79H130N4O3S — CID 159317532

IUPAC1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine
SMILESC=C1Cc2ccccc2N1.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1
InChIInChI=1S/C9H9N.C8H8O2.C8H6O.C8H6S.C7H6N2.C5H5N.6C4H10.5C2H6/c1-7-6-8-4-2-3-5-9(8)10-7;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/h2-5,10H,1,6H2;1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-5H;6*4H,1-3H3;5*1-2H3
InChIKeyLDIHMZRBPNNLCG-UHFFFAOYSA-N
MW1216.00 g/mol
LogP26.71
Rot. Bonds

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

1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine (PubChem CID 159317532) has the molecular formula C79H130N4O3S and a molecular weight of 1216.00 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine.

Molecular Properties

Compound Name1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine
PubChem CID159317532
Molecular FormulaC79H130N4O3S
Molecular Weight1216.00 g/mol
Exact Mass1214.99
IUPAC Name1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine
SMILESC=C1Cc2ccccc2N1.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1
InChIInChI=1S/C9H9N.C8H8O2.C8H6O.C8H6S.C7H6N2.C5H5N.6C4H10.5C2H6/c1-7-6-8-4-2-3-5-9(8)10-7;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/h2-5,10H,1,6H2;1-4H,5-6H2;2*1-6H;1-5H,(H,8,9);1-5H;6*4H,1-3H3;5*1-2H3
InChIKeyLDIHMZRBPNNLCG-UHFFFAOYSA-N
XLogP26.71
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.00
LogP ≤ 526.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
3-[2-(1-benzofuran-3-yl)-4-(1H-indol-3-yl)-1-benzothiophen-3-yl]-1-methylindazole
CID 140997535
2-[3-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1H-pyrazol-3-yl)phenyl]quinoline
CID 141080146
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
4-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-indazol-3-yl)-6-(1H-inden-1-yl)-3-(1H-indol-2-yl)phenyl]pyrido[3,2-d]triazine
CID 141286195
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
benzene;1-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;ethane;1H-indazole;1H-indole;naphthalene;quinoline
CID 157085989
1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;1,3-dihydroindol-2-one;ethane;1H-indazole;hexakis(2-methylpropane);pyridine
CID 157099183
1-benzofuran;1,3-benzothiazole;1-benzothiophene;furan;1H-indole;pyridine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157103656
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

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine?
The IUPAC name of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine (CID 159317532) is 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine.
What is the SMILES notation for 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine?
The canonical SMILES for 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine is C=C1Cc2ccccc2N1.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ncc2c1.c1ccc2c(c1)OCCO2.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccncc1.
What is the InChIKey of 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine?
The InChIKey is LDIHMZRBPNNLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C8H8O2.C8H6O.C8H6S.C7H6N2.C5H5N.6C4H10.5C2H6/c1-7-6-8-4-2-3-5-9(8)10-7;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/h2-5,10H,1,6H2;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;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine?
1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine has a molecular weight of 1216.00 g/mol, XLogP of 26.71, 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;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine is sourced from PubChem (CID 159317532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).