P-Xylylenebis(triphenylphosphonium chloride)

• CAS: 1519-47-7
• Catalog Number: ACM1519477-1
• Category: Organic Phosphine Compounds
• Molecular Weight: 699.63
• Molecular Formula: C44H38Cl2P2
• Synonyms: (1,4-Phenylenebis(methylene))bis(triphenylphosphonium) chloride
• IUPAC Name: triphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphanium;dichloride
• Canonical SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7.[Cl-].[Cl-]
• InChI: IUNJPQCPINLADS-UHFFFAOYSA-L
• InChI Key: InChI=1S/C44H38P2.2ClH/c1-7-19-39(20-8-1)45(40-21-9-2-10-22-40,41-23-11-3-12-24-41)35-37-31-33-38(34-32-37)36-46(42-25-13-4-14-26-42,43-27-15-5-16-28-43)44-29-17-6-18-30-44;;/h1-34H,35-36H2;2*1H/q+2;;/p-2
• Melting Point: >300 °C
• Appearance: Solid
• Application: suzuki reaction
• Complexity: 689
• Covalently-Bonded Unit Count: 3
• EC Number: 216-184-2
• Exact Mass: 698.183g/mol
• H-Bond Acceptor: 2
• Heavy Atom Count: 48
• Isomeric SMILES: C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7.[Cl-].[Cl-]
• Monoisotopic Mass: 698.183g/mol
• Rotatable Bond Count: 10
• Topological Polar Surface Area: 0A^2

Custom Q&A

What is the molecular weight of p-Xylylenebis(triphenylphosphonium chloride)?

The molecular weight is 699.6g/mol.

What is the Canonical SMILES representation of p-Xylylenebis(triphenylphosphonium chloride)?

C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)C[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7.[Cl-].[Cl-]

How many heavy atoms are present in the molecule?

There are 48 heavy atoms.

What is the CAS number of p-Xylylenebis(triphenylphosphonium chloride)?

The CAS number is 1519-47-7.

How many Covalently-Bonded Units are present in the molecule?

There are 3 Covalently-Bonded Units.

What is the IUPAC name of the compound?

The IUPAC name is triphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphanium;dichloride.

How many Rotatable Bonds are in the molecule?

There are 10 Rotatable Bonds.

What is the exact mass of the compound?

The exact mass is 698.1825806.

What is the InChIKey of p-Xylylenebis(triphenylphosphonium chloride)?

The InChIKey is IUNJPQCPINLADS-UHFFFAOYSA-L.

What is the topological polar surface area of the molecule?

The topological polar surface area is 0.