[dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide

C37H32Br4P2+2 — CID 126956918

IUPAC[dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide
SMILESBr.Br.BrC(Br)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30Br2P2.2BrH/c38-37(39,40(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)41(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;/h1-30H;2*1H/q+2;;
InChIKeyXJHAEMPPVLQVOL-UHFFFAOYSA-N
MW858.23 g/mol
LogP9.53
Rot. Bonds8

About [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide

[dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide (PubChem CID 126956918) has the molecular formula C37H32Br4P2+2 and a molecular weight of 858.23 g/mol. Its IUPAC name is [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide.

Molecular Properties

Compound Name[dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide
PubChem CID126956918
Molecular FormulaC37H32Br4P2+2
Molecular Weight858.23 g/mol
Exact Mass853.87
IUPAC Name[dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide
SMILESBr.Br.BrC(Br)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30Br2P2.2BrH/c38-37(39,40(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)41(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;/h1-30H;2*1H/q+2;;
InChIKeyXJHAEMPPVLQVOL-UHFFFAOYSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.23
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide?
The IUPAC name of [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide (CID 126956918) is [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide.
What is the SMILES notation for [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide?
The canonical SMILES for [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide is Br.Br.BrC(Br)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide?
The InChIKey is XJHAEMPPVLQVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Br2P2.2BrH/c38-37(39,40(31-19-7-1-8-20-31,32-21-9-2-10-22-32)33-23-11-3-12-24-33)41(34-25-13-4-14-26-34,35-27-15-5-16-28-35)36-29-17-6-18-30-36;;/h1-30H;2*1H/q+2;;.
What are the key properties of [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide?
[dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide has a molecular weight of 858.23 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [dibromo(triphenylphosphaniumyl)methyl]-triphenylphosphanium;dihydrobromide is sourced from PubChem (CID 126956918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).