5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine

C30H47BN2 — CID 146673220

About 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine

5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine (PubChem CID 146673220) has the molecular formula C30H47BN2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine.

Molecular Properties

• Compound Name: 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine
• PubChem CID: 146673220
• Molecular Formula: C30H47BN2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.38
• IUPAC Name: 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine
• SMILES: Cc1cc(C)c(C)c(B(N)C2N(c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)c1C
• InChI: InChI=1S/C30H47BN2/c1-18(2)24-14-13-15-25(19(3)4)27(24)33-28(29(9,10)17-30(33,11)12)31(32)26-22(7)20(5)16-21(6)23(26)8/h13-16,18-19,28H,17,32H2,1-12H3
• InChIKey: GWLWIPDGBBVZHP-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine?

The IUPAC name of 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine (CID 146673220) is 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine.

What is the SMILES notation for 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine?

The canonical SMILES for 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine is Cc1cc(C)c(C)c(B(N)C2N(c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)c1C.

What is the InChIKey of 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine?

The InChIKey is GWLWIPDGBBVZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47BN2/c1-18(2)24-14-13-15-25(19(3)4)27(24)33-28(29(9,10)17-30(33,11)12)31(32)26-22(7)20(5)16-21(6)23(26)8/h13-16,18-19,28H,17,32H2,1-12H3.

What are the key properties of 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine?

5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine has a molecular weight of 446.53 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-(2,3,5,6-tetramethylphenyl)boranyl]-1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethylpyrrolidine is sourced from PubChem (CID 146673220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).