butyl-tris(3-methylphenyl)boranuide

C25H30B- — CID 139835830

IUPACbutyl-tris(3-methylphenyl)boranuide
SMILESCCCC[B-](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C25H30B/c1-5-6-16-26(23-13-7-10-20(2)17-23,24-14-8-11-21(3)18-24)25-15-9-12-22(4)19-25/h7-15,17-19H,5-6,16H2,1-4H3/q-1
InChIKeyPUUNURQTYSJMDD-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.88
Rot. Bonds6

About butyl-tris(3-methylphenyl)boranuide

butyl-tris(3-methylphenyl)boranuide (PubChem CID 139835830) has the molecular formula C25H30B- and a molecular weight of 341.33 g/mol. Its IUPAC name is butyl-tris(3-methylphenyl)boranuide.

Molecular Properties

Compound Namebutyl-tris(3-methylphenyl)boranuide
PubChem CID139835830
Molecular FormulaC25H30B-
Molecular Weight341.33 g/mol
Exact Mass341.24
IUPAC Namebutyl-tris(3-methylphenyl)boranuide
SMILESCCCC[B-](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1
InChIInChI=1S/C25H30B/c1-5-6-16-26(23-13-7-10-20(2)17-23,24-14-8-11-21(3)18-24)25-15-9-12-22(4)19-25/h7-15,17-19H,5-6,16H2,1-4H3/q-1
InChIKeyPUUNURQTYSJMDD-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butyl-tris(3-methylphenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl-tris(3-methylphenyl)boranuide?
The IUPAC name of butyl-tris(3-methylphenyl)boranuide (CID 139835830) is butyl-tris(3-methylphenyl)boranuide.
What is the SMILES notation for butyl-tris(3-methylphenyl)boranuide?
The canonical SMILES for butyl-tris(3-methylphenyl)boranuide is CCCC[B-](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.
What is the InChIKey of butyl-tris(3-methylphenyl)boranuide?
The InChIKey is PUUNURQTYSJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30B/c1-5-6-16-26(23-13-7-10-20(2)17-23,24-14-8-11-21(3)18-24)25-15-9-12-22(4)19-25/h7-15,17-19H,5-6,16H2,1-4H3/q-1.
What are the key properties of butyl-tris(3-methylphenyl)boranuide?
butyl-tris(3-methylphenyl)boranuide has a molecular weight of 341.33 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-tris(3-methylphenyl)boranuide is sourced from PubChem (CID 139835830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).