[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium

C44H37ClP2+2 — CID 102469105

IUPAC[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium
SMILESClc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H37ClP2/c45-44-33-36(34-46(38-19-7-1-8-20-38,39-21-9-2-10-22-39)40-23-11-3-12-24-40)31-32-37(44)35-47(41-25-13-4-14-26-41,42-27-15-5-16-28-42)43-29-17-6-18-30-43/h1-33H,34-35H2/q+2
InChIKeyCVMXXRPCYVHORK-UHFFFAOYSA-N
MW663.18 g/mol
LogP9.33
Rot. Bonds10

About [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium

[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium (PubChem CID 102469105) has the molecular formula C44H37ClP2+2 and a molecular weight of 663.18 g/mol. Its IUPAC name is [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium
PubChem CID102469105
Molecular FormulaC44H37ClP2+2
Molecular Weight663.18 g/mol
Exact Mass662.20
IUPAC Name[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium
SMILESClc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H37ClP2/c45-44-33-36(34-46(38-19-7-1-8-20-38,39-21-9-2-10-22-39)40-23-11-3-12-24-40)31-32-37(44)35-47(41-25-13-4-14-26-41,42-27-15-5-16-28-42)43-29-17-6-18-30-43/h1-33H,34-35H2/q+2
InChIKeyCVMXXRPCYVHORK-UHFFFAOYSA-N
XLogP9.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.18
LogP ≤ 59.33
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 [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium?
The IUPAC name of [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium (CID 102469105) is [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium is Clc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium?
The InChIKey is CVMXXRPCYVHORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37ClP2/c45-44-33-36(34-46(38-19-7-1-8-20-38,39-21-9-2-10-22-39)40-23-11-3-12-24-40)31-32-37(44)35-47(41-25-13-4-14-26-41,42-27-15-5-16-28-42)43-29-17-6-18-30-43/h1-33H,34-35H2/q+2.
What are the key properties of [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium?
[2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium has a molecular weight of 663.18 g/mol, XLogP of 9.33, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(triphenylphosphaniumylmethyl)phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 102469105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).