tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide

C33H51BN2 — CID 177394764

About tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide

tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide (PubChem CID 177394764) has the molecular formula C33H51BN2 and a molecular weight of 486.60 g/mol. Its IUPAC name is tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide.

Molecular Properties

• Compound Name: tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide
• PubChem CID: 177394764
• Molecular Formula: C33H51BN2
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.41
• IUPAC Name: tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide
• SMILES: Cc1cc(C)c(/[B-](=N\C(C)(C)C)C2=[N+](c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)c(C)c1
• InChI: InChI=1S/C33H51BN2/c1-21(2)26-16-15-17-27(22(3)4)29(26)36-30(32(11,12)20-33(36,13)14)34(35-31(8,9)10)28-24(6)18-23(5)19-25(28)7/h15-19,21-22H,20H2,1-14H3
• InChIKey: PVRVTMDZKLHNKS-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 15.37 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide?

The IUPAC name of tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide (CID 177394764) is tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide.

What is the SMILES notation for tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide?

The canonical SMILES for tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide is Cc1cc(C)c(/[B-](=N\C(C)(C)C)C2=[N+](c3c(C(C)C)cccc3C(C)C)C(C)(C)CC2(C)C)c(C)c1.

What is the InChIKey of tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide?

The InChIKey is PVRVTMDZKLHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51BN2/c1-21(2)26-16-15-17-27(22(3)4)29(26)36-30(32(11,12)20-33(36,13)14)34(35-31(8,9)10)28-24(6)18-23(5)19-25(28)7/h15-19,21-22H,20H2,1-14H3.

What are the key properties of tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide?

tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide has a molecular weight of 486.60 g/mol, XLogP of 8.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylimino-[1-[2,6-di(propan-2-yl)phenyl]-2,2,4,4-tetramethyl-3H-pyrrol-1-ium-5-yl]-(2,4,6-trimethylphenyl)boranuide is sourced from PubChem (CID 177394764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).