1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine

C39H46BN5O2 — CID 174218306

About 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine

1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine (PubChem CID 174218306) has the molecular formula C39H46BN5O2 and a molecular weight of 627.64 g/mol. Its IUPAC name is 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine.

Molecular Properties

• Compound Name: 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
• PubChem CID: 174218306
• Molecular Formula: C39H46BN5O2
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.37
• IUPAC Name: 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
• SMILES: C[C@@H](c1ccccc1)n1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H46BN5O2/c1-30(31-20-10-6-11-21-31)45-36(42-43-44-45)35(28-18-19-29-40-46-37(2,3)38(4,5)47-40)41-39(32-22-12-7-13-23-32,33-24-14-8-15-25-33)34-26-16-9-17-27-34/h6-17,20-27,30,35,41H,18-19,28-29H2,1-5H3/t30-,35?/m0/s1
• InChIKey: OSHMXUBPKFPBJS-KIYCQYGCSA-N
• XLogP: 8.17
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine (CID 174218306) is 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine.

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

The canonical SMILES for 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine is C[C@@H](c1ccccc1)n1nnnc1C(CCCCB1OC(C)(C)C(C)(C)O1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?

The InChIKey is OSHMXUBPKFPBJS-KIYCQYGCSA-N. The full InChI is InChI=1S/C39H46BN5O2/c1-30(31-20-10-6-11-21-31)45-36(42-43-44-45)35(28-18-19-29-40-46-37(2,3)38(4,5)47-40)41-39(32-22-12-7-13-23-32,33-24-14-8-15-25-33)34-26-16-9-17-27-34/h6-17,20-27,30,35,41H,18-19,28-29H2,1-5H3/t30-,35?/m0/s1.

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

1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine has a molecular weight of 627.64 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine is sourced from PubChem (CID 174218306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).