triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide

C27H44Br2P2 — CID 57341639

IUPACtriethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide
SMILESCC[P+](CC)(CC)Cc1ccc(Cc2ccc(C[P+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C27H44P2.2BrH/c1-7-28(8-2,9-3)22-26-17-13-24(14-18-26)21-25-15-19-27(20-16-25)23-29(10-4,11-5)12-6;;/h13-20H,7-12,21-23H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZVIFUUPWLJBVJO-UHFFFAOYSA-L
MW590.41 g/mol
LogP2.44
Rot. Bonds12

About triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide

triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide (PubChem CID 57341639) has the molecular formula C27H44Br2P2 and a molecular weight of 590.41 g/mol. Its IUPAC name is triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametriethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide
PubChem CID57341639
Molecular FormulaC27H44Br2P2
Molecular Weight590.41 g/mol
Exact Mass588.13
IUPAC Nametriethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide
SMILESCC[P+](CC)(CC)Cc1ccc(Cc2ccc(C[P+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C27H44P2.2BrH/c1-7-28(8-2,9-3)22-26-17-13-24(14-18-26)21-25-15-19-27(20-16-25)23-29(10-4,11-5)12-6;;/h13-20H,7-12,21-23H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyZVIFUUPWLJBVJO-UHFFFAOYSA-L
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide?
The IUPAC name of triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide (CID 57341639) is triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide.
What is the SMILES notation for triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide?
The canonical SMILES for triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide is CC[P+](CC)(CC)Cc1ccc(Cc2ccc(C[P+](CC)(CC)CC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide?
The InChIKey is ZVIFUUPWLJBVJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H44P2.2BrH/c1-7-28(8-2,9-3)22-26-17-13-24(14-18-26)21-25-15-19-27(20-16-25)23-29(10-4,11-5)12-6;;/h13-20H,7-12,21-23H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide?
triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide has a molecular weight of 590.41 g/mol, XLogP of 2.44, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[[4-[[4-(triethylphosphaniumylmethyl)phenyl]methyl]phenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57341639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).