5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole

C32H39BN2O2S — CID 160552458

About 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole

5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole (PubChem CID 160552458) has the molecular formula C32H39BN2O2S and a molecular weight of 526.56 g/mol. Its IUPAC name is 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole.

Molecular Properties

• Compound Name: 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole
• PubChem CID: 160552458
• Molecular Formula: C32H39BN2O2S
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.28
• IUPAC Name: 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4cnc([C@H]5CCCS5)[nH]4)cc3)c3c2CCC32CCCC2)OC1(C)C
• InChI: InChI=1S/C32H39BN2O2S/c1-30(2)31(3,4)37-33(36-30)25-14-13-23(28-24(25)15-18-32(28)16-5-6-17-32)21-9-11-22(12-10-21)26-20-34-29(35-26)27-8-7-19-38-27/h9-14,20,27H,5-8,15-19H2,1-4H3,(H,34,35)/t27-/m1/s1
• InChIKey: YPTURFMEGCDRJZ-HHHXNRCGSA-N
• XLogP: 7.37
• TPSA: 47.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole?

The IUPAC name of 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole (CID 160552458) is 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole.

What is the SMILES notation for 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole?

The canonical SMILES for 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole is CC1(C)OB(c2ccc(-c3ccc(-c4cnc([C@H]5CCCS5)[nH]4)cc3)c3c2CCC32CCCC2)OC1(C)C.

What is the InChIKey of 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole?

The InChIKey is YPTURFMEGCDRJZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H39BN2O2S/c1-30(2)31(3,4)37-33(36-30)25-14-13-23(28-24(25)15-18-32(28)16-5-6-17-32)21-9-11-22(12-10-21)26-20-34-29(35-26)27-8-7-19-38-27/h9-14,20,27H,5-8,15-19H2,1-4H3,(H,34,35)/t27-/m1/s1.

What are the key properties of 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole?

5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole has a molecular weight of 526.56 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2-[(2R)-thiolan-2-yl]-1H-imidazole is sourced from PubChem (CID 160552458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).