tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C37H54BNO6 — CID 59413845

About tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 59413845) has the molecular formula C37H54BNO6 and a molecular weight of 619.65 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

• Compound Name: tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
• PubChem CID: 59413845
• Molecular Formula: C37H54BNO6
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.40
• IUPAC Name: tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
• SMILES: CC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCOC1CCCCO1)N=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H54BNO6/c1-34(2,3)43-33(40)37(25-18-28-42-31-23-14-17-27-41-31,24-15-16-26-38-44-35(4,5)36(6,7)45-38)39-32(29-19-10-8-11-20-29)30-21-12-9-13-22-30/h8-13,19-22,31H,14-18,23-28H2,1-7H3
• InChIKey: RXUANKICIBLKIL-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 59413845) is tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCCOC1CCCCO1)N=C(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

The InChIKey is RXUANKICIBLKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BNO6/c1-34(2,3)43-33(40)37(25-18-28-42-31-23-14-17-27-41-31,24-15-16-26-38-44-35(4,5)36(6,7)45-38)39-32(29-19-10-8-11-20-29)30-21-12-9-13-22-30/h8-13,19-22,31H,14-18,23-28H2,1-7H3.

What are the key properties of tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?

tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 619.65 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(benzhydrylideneamino)-2-[3-(oxan-2-yloxy)propyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 59413845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).