1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole

C116H163N9O3S — CID 161008149

About 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole

1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole (PubChem CID 161008149) has the molecular formula C116H163N9O3S and a molecular weight of 1763.71 g/mol. Its IUPAC name is 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole.

Molecular Properties

• Compound Name: 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole
• PubChem CID: 161008149
• Molecular Formula: C116H163N9O3S
• Molecular Weight: 1763.71 g/mol
• Exact Mass: 1762.26
• IUPAC Name: 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)N1CCc2ccccc21.CC(C)N1Cc2ccccc2C1.CC(C)n1cc2ccccc2c1.CC(C)n1ccc2ccccc21.O=C1CCc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nonc2c1
• InChI: InChI=1S/C11H15N.C11H13N.C11H15N.C11H13N.C9H8O.C8H9N.C8H8O.C8H8S.C7H6N2.C6H4N2O.2C5H12.4C4H10/c2*1-9(2)12-7-10-5-3-4-6-11(10)8-12;2*1-9(2)12-8-7-10-5-3-4-6-11(10)12;10-9-6-5-7-3-1-2-4-8(7)9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;2*1-5(2,3)4;4*1-4(2)3/h3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;1-4H,5-6H2;1-4,9H,5-6H2;2*1-4H,5-6H2;1-5H,(H,8,9);1-4H;2*1-4H3;4*4H,1-3H3
• InChIKey: TWTVZFGKAMEEGX-UHFFFAOYSA-N
• XLogP: 32.28
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.71
LogP ≤ 5	32.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole?

The IUPAC name of 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole (CID 161008149) is 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole.

What is the SMILES notation for 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole?

The canonical SMILES for 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole is CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)N1CCc2ccccc21.CC(C)N1Cc2ccccc2C1.CC(C)n1cc2ccccc2c1.CC(C)n1ccc2ccccc21.O=C1CCc2ccccc21.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2nonc2c1.

What is the InChIKey of 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole?

The InChIKey is TWTVZFGKAMEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C11H13N.C11H15N.C11H13N.C9H8O.C8H9N.C8H8O.C8H8S.C7H6N2.C6H4N2O.2C5H12.4C4H10/c2*1-9(2)12-7-10-5-3-4-6-11(10)8-12;2*1-9(2)12-8-7-10-5-3-4-6-11(10)12;10-9-6-5-7-3-1-2-4-8(7)9;3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;2*1-5(2,3)4;4*1-4(2)3/h3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;1-4H,5-6H2;1-4,9H,5-6H2;2*1-4H,5-6H2;1-5H,(H,8,9);1-4H;2*1-4H3;4*4H,1-3H3.

What are the key properties of 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole?

1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole has a molecular weight of 1763.71 g/mol, XLogP of 32.28, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;2,1,3-benzoxadiazole;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydroinden-1-one;2,3-dihydro-1H-indole;bis(2,2-dimethylpropane);tetrakis(2-methylpropane);1-propan-2-yl-2,3-dihydroindole;2-propan-2-yl-1,3-dihydroisoindole;1-propan-2-ylindole;2-propan-2-ylisoindole is sourced from PubChem (CID 161008149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).