disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide

C51H42Br2Na2O6P2S2 — CID 57343694

IUPACdisodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide
SMILESO=S(=O)([O-])c1cccc([P+](Cc2ccc(Cc3ccc(C[P+](c4ccccc4)(c4ccccc4)c4cccc(S(=O)(=O)[O-])c4)cc3)cc2)(c2ccccc2)c2ccccc2)c1.[Br-].[Br-].[Na+].[Na+]
InChIInChI=1S/C51H42O6P2S2.2BrH.2Na/c52-60(53,54)50-25-13-23-48(36-50)58(44-15-5-1-6-16-44,45-17-7-2-8-18-45)38-42-31-27-40(28-32-42)35-41-29-33-43(34-30-41)39-59(46-19-9-3-10-20-46,47-21-11-4-12-22-47)49-24-14-26-51(37-49)61(55,56)57;;;;/h1-34,36-37H,35,38-39H2;2*1H;;/q;;;2*+1/p-2
InChIKeyRNLZAICPOVSXLG-UHFFFAOYSA-L
MW1082.76 g/mol
LogP-3.91
Rot. Bonds14

About disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide

disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide (PubChem CID 57343694) has the molecular formula C51H42Br2Na2O6P2S2 and a molecular weight of 1082.76 g/mol. Its IUPAC name is disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide.

Molecular Properties

Compound Namedisodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide
PubChem CID57343694
Molecular FormulaC51H42Br2Na2O6P2S2
Molecular Weight1082.76 g/mol
Exact Mass1080.01
IUPAC Namedisodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide
SMILESO=S(=O)([O-])c1cccc([P+](Cc2ccc(Cc3ccc(C[P+](c4ccccc4)(c4ccccc4)c4cccc(S(=O)(=O)[O-])c4)cc3)cc2)(c2ccccc2)c2ccccc2)c1.[Br-].[Br-].[Na+].[Na+]
InChIInChI=1S/C51H42O6P2S2.2BrH.2Na/c52-60(53,54)50-25-13-23-48(36-50)58(44-15-5-1-6-16-44,45-17-7-2-8-18-45)38-42-31-27-40(28-32-42)35-41-29-33-43(34-30-41)39-59(46-19-9-3-10-20-46,47-21-11-4-12-22-47)49-24-14-26-51(37-49)61(55,56)57;;;;/h1-34,36-37H,35,38-39H2;2*1H;;/q;;;2*+1/p-2
InChIKeyRNLZAICPOVSXLG-UHFFFAOYSA-L
XLogP-3.91
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001082.76
LogP ≤ 5-3.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide?
The IUPAC name of disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide (CID 57343694) is disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide.
What is the SMILES notation for disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide?
The canonical SMILES for disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide is O=S(=O)([O-])c1cccc([P+](Cc2ccc(Cc3ccc(C[P+](c4ccccc4)(c4ccccc4)c4cccc(S(=O)(=O)[O-])c4)cc3)cc2)(c2ccccc2)c2ccccc2)c1.[Br-].[Br-].[Na+].[Na+].
What is the InChIKey of disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide?
The InChIKey is RNLZAICPOVSXLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H42O6P2S2.2BrH.2Na/c52-60(53,54)50-25-13-23-48(36-50)58(44-15-5-1-6-16-44,45-17-7-2-8-18-45)38-42-31-27-40(28-32-42)35-41-29-33-43(34-30-41)39-59(46-19-9-3-10-20-46,47-21-11-4-12-22-47)49-24-14-26-51(37-49)61(55,56)57;;;;/h1-34,36-37H,35,38-39H2;2*1H;;/q;;;2*+1/p-2.
What are the key properties of disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide?
disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide has a molecular weight of 1082.76 g/mol, XLogP of -3.91, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[4-[[4-[[diphenyl-(3-sulfonatophenyl)phosphaniumyl]methyl]phenyl]methyl]phenyl]methyl-diphenylphosphaniumyl]benzenesulfonate;dibromide is sourced from PubChem (CID 57343694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).