1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)
C123H185N5O7S — CID 159870713
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1CCc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2nonc2c1
InChIInChI=1S/C9H8O.C9H10.C8H9N.C8H8O2.C8H8O.C8H8S.C8H8.C7H6N2.C7H6O2.C6H4N2O.5C5H12.5C4H10/c10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-5-7(8)3-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;5*1-5(2,3)4;5*1-4(2)3/h1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5-6H2;1-5H,(H,8,9);1-4H,5H2;1-4H;5*1-4H3;5*4H,1-3H3
InChIKeyNSHODJZYYHCHFI-UHFFFAOYSA-N
MW1877.93 g/mol
LogP35.62
Rot. Bonds
About 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)
1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) (PubChem CID 159870713) has the molecular formula C123H185N5O7S and a molecular weight of 1877.93 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane).
Molecular Properties
| Compound Name | 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) |
|---|---|
| PubChem CID | 159870713 |
| Molecular Formula | C123H185N5O7S |
| Molecular Weight | 1877.93 g/mol |
| Exact Mass | 1876.40 |
| IUPAC Name | 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) |
| SMILES | CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1CCc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2nonc2c1 |
| InChI | InChI=1S/C9H8O.C9H10.C8H9N.C8H8O2.C8H8O.C8H8S.C8H8.C7H6N2.C7H6O2.C6H4N2O.5C5H12.5C4H10/c10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-5-7(8)3-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;5*1-5(2,3)4;5*1-4(2)3/h1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5-6H2;1-5H,(H,8,9);1-4H,5H2;1-4H;5*1-4H3;5*4H,1-3H3 |
| InChIKey | NSHODJZYYHCHFI-UHFFFAOYSA-N |
| XLogP | 35.62 |
| TPSA | 142.85 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1877.93 |
| LogP ≤ 5 | 35.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) (CID 159870713) is 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane).
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.O=C1CCc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2nonc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)?
The InChIKey is NSHODJZYYHCHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C9H10.C8H9N.C8H8O2.C8H8O.C8H8S.C8H8.C7H6N2.C7H6O2.C6H4N2O.5C5H12.5C4H10/c10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-5-7(8)3-1;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;5*1-5(2,3)4;5*1-4(2)3/h1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;1-4H,5-6H2;2*1-4H,5-6H2;1-4H,5-6H2;1-5H,(H,8,9);1-4H,5H2;1-4H;5*1-4H3;5*4H,1-3H3.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane)?
1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) has a molecular weight of 1877.93 g/mol, XLogP of 35.62, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;pentakis(2,2-dimethylpropane);pentakis(2-methylpropane) is sourced from PubChem (CID 159870713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159870713 — identifiers, structure, computed properties (public domain)
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