tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride

C61H64Cl2P2 — CID 57341468

IUPACtris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride
SMILESCc1ccc([P+](CCc2ccc(CCCc3ccc(CC[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C61H64P2.2ClH/c1-46-10-30-56(31-11-46)62(57-32-12-47(2)13-33-57,58-34-14-48(3)15-35-58)44-42-54-26-22-52(23-27-54)8-7-9-53-24-28-55(29-25-53)43-45-63(59-36-16-49(4)17-37-59,60-38-18-50(5)19-39-60)61-40-20-51(6)21-41-61;;/h10-41H,7-9,42-45H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCYOAHFBBIUXOLP-UHFFFAOYSA-L
MW930.04 g/mol
LogP6.79
Rot. Bonds16

About tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride

tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride (PubChem CID 57341468) has the molecular formula C61H64Cl2P2 and a molecular weight of 930.04 g/mol. Its IUPAC name is tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride.

Molecular Properties

Compound Nametris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride
PubChem CID57341468
Molecular FormulaC61H64Cl2P2
Molecular Weight930.04 g/mol
Exact Mass928.39
IUPAC Nametris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride
SMILESCc1ccc([P+](CCc2ccc(CCCc3ccc(CC[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C61H64P2.2ClH/c1-46-10-30-56(31-11-46)62(57-32-12-47(2)13-33-57,58-34-14-48(3)15-35-58)44-42-54-26-22-52(23-27-54)8-7-9-53-24-28-55(29-25-53)43-45-63(59-36-16-49(4)17-37-59,60-38-18-50(5)19-39-60)61-40-20-51(6)21-41-61;;/h10-41H,7-9,42-45H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyCYOAHFBBIUXOLP-UHFFFAOYSA-L
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.04
LogP ≤ 56.79
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)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride?
The IUPAC name of tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride (CID 57341468) is tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride.
What is the SMILES notation for tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride?
The canonical SMILES for tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride is Cc1ccc([P+](CCc2ccc(CCCc3ccc(CC[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)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride?
The InChIKey is CYOAHFBBIUXOLP-UHFFFAOYSA-L. The full InChI is InChI=1S/C61H64P2.2ClH/c1-46-10-30-56(31-11-46)62(57-32-12-47(2)13-33-57,58-34-14-48(3)15-35-58)44-42-54-26-22-52(23-27-54)8-7-9-53-24-28-55(29-25-53)43-45-63(59-36-16-49(4)17-37-59,60-38-18-50(5)19-39-60)61-40-20-51(6)21-41-61;;/h10-41H,7-9,42-45H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride?
tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride has a molecular weight of 930.04 g/mol, XLogP of 6.79, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-[2-[4-[3-[4-[2-tris(4-methylphenyl)phosphaniumylethyl]phenyl]propyl]phenyl]ethyl]phosphanium dichloride is sourced from PubChem (CID 57341468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).