1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)

C134H200N6O9S — CID 162174261

About 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)

1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane) (PubChem CID 162174261) has the molecular formula C134H200N6O9S and a molecular weight of 2071.17 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane).

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)
• PubChem CID: 162174261
• Molecular Formula: C134H200N6O9S
• Molecular Weight: 2071.17 g/mol
• Exact Mass: 2069.51
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(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.CC(C)C.O=C1CCc2ccccc21.O=c1[nH]c2ccccc2o1.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.C7H5NO2.C7H6O2.C6H4N2O.5C5H12.6C4H10/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;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;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;6*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,(H,8,9);1-4H,5H2;1-4H;5*1-4H3;6*4H,1-3H3
• InChIKey: ZOEIOYBEYJZBQL-UHFFFAOYSA-N
• XLogP: 38.40
• TPSA: 188.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2071.17
LogP ≤ 5	38.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane) (CID 162174261) is 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane).

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(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.CC(C)C.O=C1CCc2ccccc21.O=c1[nH]c2ccccc2o1.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;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)?

The InChIKey is ZOEIOYBEYJZBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C9H10.C8H9N.C8H8O2.C8H8O.C8H8S.C8H8.C7H6N2.C7H5NO2.C7H6O2.C6H4N2O.5C5H12.6C4H10/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;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;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;6*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,(H,8,9);1-4H,5H2;1-4H;5*1-4H3;6*4H,1-3H3.

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane)?

1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane) has a molecular weight of 2071.17 g/mol, XLogP of 38.40, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;2,1,3-benzoxadiazole;3H-1,3-benzoxazol-2-one;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);hexakis(2-methylpropane) is sourced from PubChem (CID 162174261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).