bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole

C80H104N8S — CID 162202963

About bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole

bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole (PubChem CID 162202963) has the molecular formula C80H104N8S and a molecular weight of 1209.83 g/mol. Its IUPAC name is bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole.

Molecular Properties

• Compound Name: bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole
• PubChem CID: 162202963
• Molecular Formula: C80H104N8S
• Molecular Weight: 1209.83 g/mol
• Exact Mass: 1208.81
• IUPAC Name: bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole
• SMILES: C.C=C1N(C)c2ccc(C(C)C)cc2C1(C)C.CC(C)c1ccc2c(c1)=NCN=2.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ncncc2c1.CC(C)c1ccc2ncsc2c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C15H21N.2C11H12N2.2C11H16.C10H12N2.C10H11NS.CH4/c1-10(2)12-7-8-14-13(9-12)15(4,5)11(3)16(14)6;1-8(2)9-3-4-11-10(5-9)6-12-7-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-9-5-7-10(8-6-9)11(2,3)4;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;/h7-10H,3H2,1-2,4-6H3;2*3-8H,1-2H3;2*5-8H,1-4H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;1H4
• InChIKey: ZRVBHSDGLASXPW-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 92.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.83
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole?

The IUPAC name of bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole (CID 162202963) is bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole.

What is the SMILES notation for bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole?

The canonical SMILES for bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole is C.C=C1N(C)c2ccc(C(C)C)cc2C1(C)C.CC(C)c1ccc2c(c1)=NCN=2.CC(C)c1ccc2nccnc2c1.CC(C)c1ccc2ncncc2c1.CC(C)c1ccc2ncsc2c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole?

The InChIKey is ZRVBHSDGLASXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.2C11H12N2.2C11H16.C10H12N2.C10H11NS.CH4/c1-10(2)12-7-8-14-13(9-12)15(4,5)11(3)16(14)6;1-8(2)9-3-4-11-10(5-9)6-12-7-13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;2*1-9-5-7-10(8-6-9)11(2,3)4;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;/h7-10H,3H2,1-2,4-6H3;2*3-8H,1-2H3;2*5-8H,1-4H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3;1H4.

What are the key properties of bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole?

bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole has a molecular weight of 1209.83 g/mol, XLogP of 21.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-tert-butyl-4-methylbenzene);methane;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinazoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-2-methylidene-5-propan-2-ylindole is sourced from PubChem (CID 162202963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).