[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium

C44H38P2+2 — CID 18785079

IUPAC[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium
SMILESCc1ccc(C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H38P2/c1-36-32-34-37(35-33-36)44(45(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40)46(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-35,44H,1H3/q+2
InChIKeyCUPQCHYSCJPOFG-UHFFFAOYSA-N
MW628.74 g/mol
LogP8.98
Rot. Bonds9

About [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium

[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium (PubChem CID 18785079) has the molecular formula C44H38P2+2 and a molecular weight of 628.74 g/mol. Its IUPAC name is [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium
PubChem CID18785079
Molecular FormulaC44H38P2+2
Molecular Weight628.74 g/mol
Exact Mass628.24
IUPAC Name[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium
SMILESCc1ccc(C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H38P2/c1-36-32-34-37(35-33-36)44(45(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40)46(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-35,44H,1H3/q+2
InChIKeyCUPQCHYSCJPOFG-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 58.98
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 [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium?
The IUPAC name of [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium (CID 18785079) is [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium.
What is the SMILES notation for [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium?
The canonical SMILES for [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium is Cc1ccc(C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium?
The InChIKey is CUPQCHYSCJPOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38P2/c1-36-32-34-37(35-33-36)44(45(38-20-8-2-9-21-38,39-22-10-3-11-23-39)40-24-12-4-13-25-40)46(41-26-14-5-15-27-41,42-28-16-6-17-29-42)43-30-18-7-19-31-43/h2-35,44H,1H3/q+2.
What are the key properties of [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium?
[(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium has a molecular weight of 628.74 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-triphenylphosphaniumylmethyl]-triphenylphosphanium is sourced from PubChem (CID 18785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).