4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane

C36H48B2O4 — CID 90201604

About 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane (PubChem CID 90201604) has the molecular formula C36H48B2O4 and a molecular weight of 566.40 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane
• PubChem CID: 90201604
• Molecular Formula: C36H48B2O4
• Molecular Weight: 566.40 g/mol
• Exact Mass: 566.37
• IUPAC Name: 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC3C4)c3c2CC2(CCCC2)C3)OC1(C)C
• InChI: InChI=1S/C36H48B2O4/c1-32(2)33(3,4)40-37(39-32)29-16-14-25(31-23-12-11-22(23)19-26(29)31)24-13-15-30(38-41-34(5,6)35(7,8)42-38)28-21-36(20-27(24)28)17-9-10-18-36/h13-16,22-23H,9-12,17-21H2,1-8H3
• InChIKey: NJGIHZGYTABKRU-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.40
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
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 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane (CID 90201604) is 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC3C4)c3c2CC2(CCCC2)C3)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane?

The InChIKey is NJGIHZGYTABKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48B2O4/c1-32(2)33(3,4)40-37(39-32)29-16-14-25(31-23-12-11-22(23)19-26(29)31)24-13-15-30(38-41-34(5,6)35(7,8)42-38)28-21-36(20-27(24)28)17-9-10-18-36/h13-16,22-23H,9-12,17-21H2,1-8H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane has a molecular weight of 566.40 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90201604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).