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

C48H54Br2N2P2+2 — CID 126957194

IUPAC[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CC1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C
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;;
InChIKeyQDUQCFDELWBMKZ-UHFFFAOYSA-N
MW880.73 g/mol
LogP10.73
Rot. Bonds10

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

[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide (PubChem CID 126957194) has the molecular formula C48H54Br2N2P2+2 and a molecular weight of 880.73 g/mol. Its IUPAC name is [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide
PubChem CID126957194
Molecular FormulaC48H54Br2N2P2+2
Molecular Weight880.73 g/mol
Exact Mass878.21
IUPAC Name[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide
SMILESBr.Br.CC1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C
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;;
InChIKeyQDUQCFDELWBMKZ-UHFFFAOYSA-N
XLogP10.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.73
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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;dihydrobromide?
The IUPAC name of [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide (CID 126957194) is [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide?
The canonical SMILES for [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide is Br.Br.CC1N(C(C)(C)C(C)(C)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)N=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C1(C)C.
What is the InChIKey of [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide?
The InChIKey is QDUQCFDELWBMKZ-UHFFFAOYSA-N. 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;;.
What are the key properties of [2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide?
[2,3-dimethyl-3-(3,4,4-trimethyl-5-triphenylphosphaniumyl-3H-pyrazol-2-yl)butan-2-yl]-triphenylphosphanium;dihydrobromide has a molecular weight of 880.73 g/mol, XLogP of 10.73, 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;dihydrobromide is sourced from PubChem (CID 126957194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).