butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium

C38H60BN — CID 19993385

IUPACbutyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium
SMILESCCCC[B-](c1ccccc1C(C)(C)C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C34H48B.C4H12N/c1-11-12-25-35(29-22-16-13-19-26(29)32(2,3)4,30-23-17-14-20-27(30)33(5,6)7)31-24-18-15-21-28(31)34(8,9)10;1-5(2,3)4/h13-24H,11-12,25H2,1-10H3;1-4H3/q-1;+1
InChIKeyPDXMAONHJAXNIT-UHFFFAOYSA-N
MW541.72 g/mol
LogP8.17
Rot. Bonds6

About butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium

butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium (PubChem CID 19993385) has the molecular formula C38H60BN and a molecular weight of 541.72 g/mol. Its IUPAC name is butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium.

Molecular Properties

Compound Namebutyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium
PubChem CID19993385
Molecular FormulaC38H60BN
Molecular Weight541.72 g/mol
Exact Mass541.48
IUPAC Namebutyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium
SMILESCCCC[B-](c1ccccc1C(C)(C)C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.C[N+](C)(C)C
InChIInChI=1S/C34H48B.C4H12N/c1-11-12-25-35(29-22-16-13-19-26(29)32(2,3)4,30-23-17-14-20-27(30)33(5,6)7)31-24-18-15-21-28(31)34(8,9)10;1-5(2,3)4/h13-24H,11-12,25H2,1-10H3;1-4H3/q-1;+1
InChIKeyPDXMAONHJAXNIT-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium?
The IUPAC name of butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium (CID 19993385) is butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium.
What is the SMILES notation for butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium?
The canonical SMILES for butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium is CCCC[B-](c1ccccc1C(C)(C)C)(c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.C[N+](C)(C)C.
What is the InChIKey of butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium?
The InChIKey is PDXMAONHJAXNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48B.C4H12N/c1-11-12-25-35(29-22-16-13-19-26(29)32(2,3)4,30-23-17-14-20-27(30)33(5,6)7)31-24-18-15-21-28(31)34(8,9)10;1-5(2,3)4/h13-24H,11-12,25H2,1-10H3;1-4H3/q-1;+1.
What are the key properties of butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium?
butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium has a molecular weight of 541.72 g/mol, XLogP of 8.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(2-tert-butylphenyl)boranuide;tetramethylazanium is sourced from PubChem (CID 19993385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).