tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide

C56H54Br2O2P2S — CID 57343192

IUPACtris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(S(=O)(=O)c3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H54O2P2S.2BrH/c1-41-7-23-49(24-8-41)59(50-25-9-42(2)10-26-50,51-27-11-43(3)12-28-51)39-47-19-35-55(36-20-47)61(57,58)56-37-21-48(22-38-56)40-60(52-29-13-44(4)14-30-52,53-31-15-45(5)16-32-53)54-33-17-46(6)18-34-54;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIIQNTCJLJUXMFS-UHFFFAOYSA-L
MW1012.87 g/mol
LogP5.37
Rot. Bonds12

About tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide

tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide (PubChem CID 57343192) has the molecular formula C56H54Br2O2P2S and a molecular weight of 1012.87 g/mol. Its IUPAC name is tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide
PubChem CID57343192
Molecular FormulaC56H54Br2O2P2S
Molecular Weight1012.87 g/mol
Exact Mass1010.17
IUPAC Nametris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(S(=O)(=O)c3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H54O2P2S.2BrH/c1-41-7-23-49(24-8-41)59(50-25-9-42(2)10-26-50,51-27-11-43(3)12-28-51)39-47-19-35-55(36-20-47)61(57,58)56-37-21-48(22-38-56)40-60(52-29-13-44(4)14-30-52,53-31-15-45(5)16-32-53)54-33-17-46(6)18-34-54;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIIQNTCJLJUXMFS-UHFFFAOYSA-L
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide?
The IUPAC name of tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide (CID 57343192) is tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide.
What is the SMILES notation for tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide?
The canonical SMILES for tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide is Cc1ccc([P+](Cc2ccc(S(=O)(=O)c3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[Br-].
What is the InChIKey of tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide?
The InChIKey is IIQNTCJLJUXMFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H54O2P2S.2BrH/c1-41-7-23-49(24-8-41)59(50-25-9-42(2)10-26-50,51-27-11-43(3)12-28-51)39-47-19-35-55(36-20-47)61(57,58)56-37-21-48(22-38-56)40-60(52-29-13-44(4)14-30-52,53-31-15-45(5)16-32-53)54-33-17-46(6)18-34-54;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide?
tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide has a molecular weight of 1012.87 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57343192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).