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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C79H130N4O3S |
| Molecular Weight | 1216.00 g/mol |
| Exact Mass | 1214.99 |
| IUPAC Name | 1-benzofuran;1-benzothiophene;2,3-dihydro-1,4-benzodioxine;ethane;1H-indazole;2-methylidene-1,3-dihydroindole;hexakis(2-methylpropane);pyridine |
| SMILES | 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 |
| InChI | 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 |
| InChIKey | LDIHMZRBPNNLCG-UHFFFAOYSA-N |
| XLogP | 26.71 |
| TPSA | 85.20 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1216.00 |
| LogP ≤ 5 | 26.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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).
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Sources
- PubChem CID 159317532 — identifiers, structure, computed properties (public domain)
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