6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane

C44H64N2O2 — CID 159857487

About 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane

6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane (PubChem CID 159857487) has the molecular formula C44H64N2O2 and a molecular weight of 653.01 g/mol. Its IUPAC name is 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane.

Molecular Properties

• Compound Name: 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane
• PubChem CID: 159857487
• Molecular Formula: C44H64N2O2
• Molecular Weight: 653.01 g/mol
• Exact Mass: 652.50
• IUPAC Name: 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane
• SMILES: C.Cc1ccc(C(C)(C)C)c2c1OC(C)(C)C2.Cc1ccc(C(C)(C)C)c2c1OC1(CC1)C2.Cc1nn(C)c2cc(C(C)(C)C)ccc12
• InChI: InChI=1S/C15H20O.C15H22O.C13H18N2.CH4/c1-10-5-6-12(14(2,3)4)11-9-15(7-8-15)16-13(10)11;1-10-7-8-12(14(2,3)4)11-9-15(5,6)16-13(10)11;1-9-11-7-6-10(13(2,3)4)8-12(11)15(5)14-9;/h5-6H,7-9H2,1-4H3;7-8H,9H2,1-6H3;6-8H,1-5H3;1H4
• InChIKey: NQSCNNFKAHXKBG-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.01
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane?

The IUPAC name of 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane (CID 159857487) is 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane.

What is the SMILES notation for 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane?

The canonical SMILES for 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane is C.Cc1ccc(C(C)(C)C)c2c1OC(C)(C)C2.Cc1ccc(C(C)(C)C)c2c1OC1(CC1)C2.Cc1nn(C)c2cc(C(C)(C)C)ccc12.

What is the InChIKey of 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane?

The InChIKey is NQSCNNFKAHXKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O.C15H22O.C13H18N2.CH4/c1-10-5-6-12(14(2,3)4)11-9-15(7-8-15)16-13(10)11;1-10-7-8-12(14(2,3)4)11-9-15(5,6)16-13(10)11;1-9-11-7-6-10(13(2,3)4)8-12(11)15(5)14-9;/h5-6H,7-9H2,1-4H3;7-8H,9H2,1-6H3;6-8H,1-5H3;1H4.

What are the key properties of 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane?

6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane has a molecular weight of 653.01 g/mol, XLogP of 11.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane is sourced from PubChem (CID 159857487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).