[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide

C48H52Br2N2P2 — CID 45043539

IUPAC[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide
SMILESCC1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C.[Br-].[Br-]
InChIInChI=1S/C48H52N2P2.2BrH/c1-38-46(2,3)45(51(39-26-14-8-15-27-39,40-28-16-9-17-29-40)41-30-18-10-19-31-41)49-50(38)47(4,5)48(6,7)52(42-32-20-11-21-33-42,43-34-22-12-23-35-43)44-36-24-13-25-37-44;;/h8-38H,1-7H3;2*1H/q+2;;/p-2
InChIKeyQDUQCFDELWBMKZ-UHFFFAOYSA-L
MW878.71 g/mol
LogP3.58
Rot. Bonds10

About [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide

[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide (PubChem CID 45043539) has the molecular formula C48H52Br2N2P2 and a molecular weight of 878.71 g/mol. Its IUPAC name is [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide.

Molecular Properties

Compound Name[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide
PubChem CID45043539
Molecular FormulaC48H52Br2N2P2
Molecular Weight878.71 g/mol
Exact Mass876.20
IUPAC Name[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide
SMILESCC1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C.[Br-].[Br-]
InChIInChI=1S/C48H52N2P2.2BrH/c1-38-46(2,3)45(51(39-26-14-8-15-27-39,40-28-16-9-17-29-40)41-30-18-10-19-31-41)49-50(38)47(4,5)48(6,7)52(42-32-20-11-21-33-42,43-34-22-12-23-35-43)44-36-24-13-25-37-44;;/h8-38H,1-7H3;2*1H/q+2;;/p-2
InChIKeyQDUQCFDELWBMKZ-UHFFFAOYSA-L
XLogP3.58
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500878.71
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide 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 [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide?
The IUPAC name of [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide (CID 45043539) is [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide.
What is the SMILES notation for [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide?
The canonical SMILES for [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide is CC1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C.[Br-].[Br-].
What is the InChIKey of [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide?
The InChIKey is QDUQCFDELWBMKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H52N2P2.2BrH/c1-38-46(2,3)45(51(39-26-14-8-15-27-39,40-28-16-9-17-29-40)41-30-18-10-19-31-41)49-50(38)47(4,5)48(6,7)52(42-32-20-11-21-33-42,43-34-22-12-23-35-43)44-36-24-13-25-37-44;;/h8-38H,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide?
[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide has a molecular weight of 878.71 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium dibromide is sourced from PubChem (CID 45043539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).