VNABQFBNTJIDGR-UHFFFAOYSA-N

C₂₄H₄₈B₄O₈ — CID 90313861

About VNABQFBNTJIDGR-UHFFFAOYSA-N

VNABQFBNTJIDGR-UHFFFAOYSA-N (PubChem CID 90313861) has the molecular formula C₂₄H₄₈B₄O₈ and a molecular weight of 507.89 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: VNABQFBNTJIDGR-UHFFFAOYSA-N
• PubChem CID: 90313861
• Molecular Formula: C₂₄H₄₈B₄O₈
• Molecular Weight: 507.89 g/mol
• Exact Mass: 508.37
• IUPAC Name: 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
• InChI: InChI=1S/2C12H24B2O4/c2*1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2*1-8H3
• InChIKey: VNABQFBNTJIDGR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.89
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of VNABQFBNTJIDGR-UHFFFAOYSA-N?

The IUPAC name of VNABQFBNTJIDGR-UHFFFAOYSA-N (CID 90313861) is 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for VNABQFBNTJIDGR-UHFFFAOYSA-N?

The canonical SMILES for VNABQFBNTJIDGR-UHFFFAOYSA-N is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.

What is the InChIKey of VNABQFBNTJIDGR-UHFFFAOYSA-N?

The InChIKey is VNABQFBNTJIDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24B2O4/c2*1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h2*1-8H3.

What are the key properties of VNABQFBNTJIDGR-UHFFFAOYSA-N?

VNABQFBNTJIDGR-UHFFFAOYSA-N has a molecular weight of 507.89 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for VNABQFBNTJIDGR-UHFFFAOYSA-N is sourced from PubChem (CID 90313861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90313861 — identifiers, structure, computed properties (public domain)

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