tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate

C33H46BNO4 — CID 59413885

About tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate

tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate (PubChem CID 59413885) has the molecular formula C33H46BNO4 and a molecular weight of 531.55 g/mol. Its IUPAC name is tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
• PubChem CID: 59413885
• Molecular Formula: C33H46BNO4
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.35
• IUPAC Name: tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate
• SMILES: C/C=C/CC(CCCCB1OC(C)(C)C(C)(C)O1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46BNO4/c1-9-10-23-33(29(36)37-30(2,3)4,24-17-18-25-34-38-31(5,6)32(7,8)39-34)35-28(26-19-13-11-14-20-26)27-21-15-12-16-22-27/h9-16,19-22H,17-18,23-25H2,1-8H3/b10-9+
• InChIKey: LYXZBOVVPVEIFI-MDZDMXLPSA-N
• XLogP: 7.83
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate?

The IUPAC name of tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate (CID 59413885) is tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate.

What is the SMILES notation for tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate?

The canonical SMILES for tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate is C/C=C/CC(CCCCB1OC(C)(C)C(C)(C)O1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate?

The InChIKey is LYXZBOVVPVEIFI-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H46BNO4/c1-9-10-23-33(29(36)37-30(2,3)4,24-17-18-25-34-38-31(5,6)32(7,8)39-34)35-28(26-19-13-11-14-20-26)27-21-15-12-16-22-27/h9-16,19-22H,17-18,23-25H2,1-8H3/b10-9+.

What are the key properties of tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate?

tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate has a molecular weight of 531.55 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-2-(benzhydrylideneamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]hex-4-enoate is sourced from PubChem (CID 59413885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).