N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide

C41H49BN6O3 — CID 174218312

About N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide

N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (PubChem CID 174218312) has the molecular formula C41H49BN6O3 and a molecular weight of 684.69 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
• PubChem CID: 174218312
• Molecular Formula: C41H49BN6O3
• Molecular Weight: 684.69 g/mol
• Exact Mass: 684.40
• IUPAC Name: N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide
• SMILES: CC(NC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H49BN6O3/c1-31(32-20-10-6-11-21-32)43-37(49)30-48-38(45-46-47-48)36(28-18-19-29-42-50-39(2,3)40(4,5)51-42)44-41(33-22-12-7-13-23-33,34-24-14-8-15-25-34)35-26-16-9-17-27-35/h6-17,20-27,31,36,44H,18-19,28-30H2,1-5H3,(H,43,49)
• InChIKey: QIEGBTLMTGBNFD-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.69
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?

The IUPAC name of N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide (CID 174218312) is N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide.

What is the SMILES notation for N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?

The canonical SMILES for N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is CC(NC(=O)Cn1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.

What is the InChIKey of N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?

The InChIKey is QIEGBTLMTGBNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49BN6O3/c1-31(32-20-10-6-11-21-32)43-37(49)30-48-38(45-46-47-48)36(28-18-19-29-42-50-39(2,3)40(4,5)51-42)44-41(33-22-12-7-13-23-33,34-24-14-8-15-25-34)35-26-16-9-17-27-35/h6-17,20-27,31,36,44H,18-19,28-30H2,1-5H3,(H,43,49).

What are the key properties of N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide?

N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide has a molecular weight of 684.69 g/mol, XLogP of 7.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-phenylethyl)-2-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(tritylamino)pentyl]tetrazol-1-yl]acetamide is sourced from PubChem (CID 174218312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).