tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride

C58H58Cl2P2 — CID 57341827

IUPACtris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride
SMILESCc1ccc([P+](Cc2ccc(CCc3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C58H58P2.2ClH/c1-43-7-29-53(30-8-43)59(54-31-9-44(2)10-32-54,55-33-11-45(3)12-34-55)41-51-25-21-49(22-26-51)19-20-50-23-27-52(28-24-50)42-60(56-35-13-46(4)14-36-56,57-37-15-47(5)16-38-57)58-39-17-48(6)18-40-58;;/h7-18,21-40H,19-20,41-42H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyXXUOZZNZFGQZOQ-UHFFFAOYSA-L
MW887.96 g/mol
LogP6.32
Rot. Bonds13

About tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride

tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride (PubChem CID 57341827) has the molecular formula C58H58Cl2P2 and a molecular weight of 887.96 g/mol. Its IUPAC name is tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride.

Molecular Properties

Compound Nametris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride
PubChem CID57341827
Molecular FormulaC58H58Cl2P2
Molecular Weight887.96 g/mol
Exact Mass886.34
IUPAC Nametris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride
SMILESCc1ccc([P+](Cc2ccc(CCc3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C58H58P2.2ClH/c1-43-7-29-53(30-8-43)59(54-31-9-44(2)10-32-54,55-33-11-45(3)12-34-55)41-51-25-21-49(22-26-51)19-20-50-23-27-52(28-24-50)42-60(56-35-13-46(4)14-36-56,57-37-15-47(5)16-38-57)58-39-17-48(6)18-40-58;;/h7-18,21-40H,19-20,41-42H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyXXUOZZNZFGQZOQ-UHFFFAOYSA-L
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.96
LogP ≤ 56.32
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 tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride?
The IUPAC name of tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride (CID 57341827) is tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride.
What is the SMILES notation for tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride?
The canonical SMILES for tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride is Cc1ccc([P+](Cc2ccc(CCc3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride?
The InChIKey is XXUOZZNZFGQZOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C58H58P2.2ClH/c1-43-7-29-53(30-8-43)59(54-31-9-44(2)10-32-54,55-33-11-45(3)12-34-55)41-51-25-21-49(22-26-51)19-20-50-23-27-52(28-24-50)42-60(56-35-13-46(4)14-36-56,57-37-15-47(5)16-38-57)58-39-17-48(6)18-40-58;;/h7-18,21-40H,19-20,41-42H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride?
tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride has a molecular weight of 887.96 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-[[4-[2-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]ethyl]phenyl]methyl]phosphanium dichloride is sourced from PubChem (CID 57341827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).