triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride

C77H60Cl2O4P2 — CID 169426235

IUPACtriphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride
SMILESCC(C)(c1ccc(Oc2ccc(C(=O)c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1ccc(Oc2ccc(C(=O)c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C77H60O4P2.2ClH/c1-77(2,61-41-49-65(50-42-61)80-63-45-33-57(34-46-63)75(78)59-37-53-73(54-38-59)82(67-21-9-3-10-22-67,68-23-11-4-12-24-68)69-25-13-5-14-26-69)62-43-51-66(52-44-62)81-64-47-35-58(36-48-64)76(79)60-39-55-74(56-40-60)83(70-27-15-6-16-28-70,71-29-17-7-18-30-71)72-31-19-8-20-32-72;;/h3-56H,1-2H3;2*1H/q+2;;/p-2
InChIKeyODANCVDNZVMCEU-UHFFFAOYSA-L
MW1182.18 g/mol
LogP9.31
Rot. Bonds18

About triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride

triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride (PubChem CID 169426235) has the molecular formula C77H60Cl2O4P2 and a molecular weight of 1182.18 g/mol. Its IUPAC name is triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride.

Molecular Properties

Compound Nametriphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride
PubChem CID169426235
Molecular FormulaC77H60Cl2O4P2
Molecular Weight1182.18 g/mol
Exact Mass1180.33
IUPAC Nametriphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride
SMILESCC(C)(c1ccc(Oc2ccc(C(=O)c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1ccc(Oc2ccc(C(=O)c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C77H60O4P2.2ClH/c1-77(2,61-41-49-65(50-42-61)80-63-45-33-57(34-46-63)75(78)59-37-53-73(54-38-59)82(67-21-9-3-10-22-67,68-23-11-4-12-24-68)69-25-13-5-14-26-69)62-43-51-66(52-44-62)81-64-47-35-58(36-48-64)76(79)60-39-55-74(56-40-60)83(70-27-15-6-16-28-70,71-29-17-7-18-30-71)72-31-19-8-20-32-72;;/h3-56H,1-2H3;2*1H/q+2;;/p-2
InChIKeyODANCVDNZVMCEU-UHFFFAOYSA-L
XLogP9.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.18
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride?
The IUPAC name of triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride (CID 169426235) is triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride.
What is the SMILES notation for triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride?
The canonical SMILES for triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride is CC(C)(c1ccc(Oc2ccc(C(=O)c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1)c1ccc(Oc2ccc(C(=O)c3ccc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride?
The InChIKey is ODANCVDNZVMCEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C77H60O4P2.2ClH/c1-77(2,61-41-49-65(50-42-61)80-63-45-33-57(34-46-63)75(78)59-37-53-73(54-38-59)82(67-21-9-3-10-22-67,68-23-11-4-12-24-68)69-25-13-5-14-26-69)62-43-51-66(52-44-62)81-64-47-35-58(36-48-64)76(79)60-39-55-74(56-40-60)83(70-27-15-6-16-28-70,71-29-17-7-18-30-71)72-31-19-8-20-32-72;;/h3-56H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride?
triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride has a molecular weight of 1182.18 g/mol, XLogP of 9.31, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[4-[4-[4-[2-[4-[4-(4-triphenylphosphaniumylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]phosphanium dichloride is sourced from PubChem (CID 169426235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).