bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide

C38H58B2BrP — CID 175789029

IUPACbis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCCCCB2C3CCCC2CCC3)(CCCCCB2C3CCCC2CCC3)c2ccccc2)cc1
InChIInChI=1S/C38H58B2P.BrH/c1-5-25-37(26-6-1)41(38-27-7-2-8-28-38,31-11-3-9-29-39-33-17-13-18-34(39)20-14-19-33)32-12-4-10-30-40-35-21-15-22-36(40)24-16-23-35;/h1-2,5-8,25-28,33-36H,3-4,9-24,29-32H2;1H/q+1;/p-1
InChIKeyLJRZSXILMAWQGT-UHFFFAOYSA-M
MW647.38 g/mol
LogP8.21
Rot. Bonds14

About bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide

bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide (PubChem CID 175789029) has the molecular formula C38H58B2BrP and a molecular weight of 647.38 g/mol. Its IUPAC name is bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide.

Molecular Properties

Compound Namebis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide
PubChem CID175789029
Molecular FormulaC38H58B2BrP
Molecular Weight647.38 g/mol
Exact Mass646.36
IUPAC Namebis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide
SMILES[Br-].c1ccc([P+](CCCCCB2C3CCCC2CCC3)(CCCCCB2C3CCCC2CCC3)c2ccccc2)cc1
InChIInChI=1S/C38H58B2P.BrH/c1-5-25-37(26-6-1)41(38-27-7-2-8-28-38,31-11-3-9-29-39-33-17-13-18-34(39)20-14-19-33)32-12-4-10-30-40-35-21-15-22-36(40)24-16-23-35;/h1-2,5-8,25-28,33-36H,3-4,9-24,29-32H2;1H/q+1;/p-1
InChIKeyLJRZSXILMAWQGT-UHFFFAOYSA-M
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.38
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide 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 bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide?
The IUPAC name of bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide (CID 175789029) is bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide.
What is the SMILES notation for bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide?
The canonical SMILES for bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide is [Br-].c1ccc([P+](CCCCCB2C3CCCC2CCC3)(CCCCCB2C3CCCC2CCC3)c2ccccc2)cc1.
What is the InChIKey of bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide?
The InChIKey is LJRZSXILMAWQGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H58B2P.BrH/c1-5-25-37(26-6-1)41(38-27-7-2-8-28-38,31-11-3-9-29-39-33-17-13-18-34(39)20-14-19-33)32-12-4-10-30-40-35-21-15-22-36(40)24-16-23-35;/h1-2,5-8,25-28,33-36H,3-4,9-24,29-32H2;1H/q+1;/p-1.
What are the key properties of bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide?
bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide has a molecular weight of 647.38 g/mol, XLogP of 8.21, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(9-borabicyclo[3.3.1]nonan-9-yl)pentyl]-diphenylphosphanium bromide is sourced from PubChem (CID 175789029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).