1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)

C73H82N6O4S2 — CID 161487559

About 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)

1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole) (PubChem CID 161487559) has the molecular formula C73H82N6O4S2 and a molecular weight of 1171.63 g/mol. Its IUPAC name is 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole).

Molecular Properties

• Compound Name: 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)
• PubChem CID: 161487559
• Molecular Formula: C73H82N6O4S2
• Molecular Weight: 1171.63 g/mol
• Exact Mass: 1170.58
• IUPAC Name: 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)
• SMILES: CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2o1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1
• InChI: InChI=1S/C11H14N2.2C11H12O.2C10H11NO.2C10H11NS/c1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;4*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4-8H,1-3H3;2*3-8H,1-2H3;4*3-7H,1-2H3
• InChIKey: WFECHKXQFKSLRP-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 121.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.63
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)?

The IUPAC name of 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole) (CID 161487559) is 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole).

What is the SMILES notation for 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)?

The canonical SMILES for 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole) is CC(C)c1cc2ccccc2o1.CC(C)c1cc2ccccc2o1.CC(C)c1nc2ccccc2n1C.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2o1.CC(C)c1nc2ccccc2s1.CC(C)c1nc2ccccc2s1.

What is the InChIKey of 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)?

The InChIKey is WFECHKXQFKSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.2C11H12O.2C10H11NO.2C10H11NS/c1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;2*1-8(2)11-7-9-5-3-4-6-10(9)12-11;4*1-7(2)10-11-8-5-3-4-6-9(8)12-10/h4-8H,1-3H3;2*3-8H,1-2H3;4*3-7H,1-2H3.

What are the key properties of 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole)?

1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole) has a molecular weight of 1171.63 g/mol, XLogP of 22.55, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-propan-2-ylbenzimidazole;bis(2-propan-2-yl-1-benzofuran);bis(2-propan-2-yl-1,3-benzothiazole);bis(2-propan-2-yl-1,3-benzoxazole) is sourced from PubChem (CID 161487559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).