(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide

C52H46Br2OP2 — CID 57342340

IUPAC(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccc(C)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C52H46OP2.2BrH/c1-41-23-35-51(36-24-41)54(47-15-7-3-8-16-47,48-17-9-4-10-18-48)39-43-27-31-45(32-28-43)53-46-33-29-44(30-34-46)40-55(49-19-11-5-12-20-49,50-21-13-6-14-22-50)52-37-25-42(2)26-38-52;;/h3-38H,39-40H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLCTDMRXTYBSMSD-UHFFFAOYSA-L
MW908.70 g/mol
LogP5.09
Rot. Bonds12

About (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide

(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide (PubChem CID 57342340) has the molecular formula C52H46Br2OP2 and a molecular weight of 908.70 g/mol. Its IUPAC name is (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide.

Molecular Properties

Compound Name(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide
PubChem CID57342340
Molecular FormulaC52H46Br2OP2
Molecular Weight908.70 g/mol
Exact Mass906.14
IUPAC Name(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccc(C)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C52H46OP2.2BrH/c1-41-23-35-51(36-24-41)54(47-15-7-3-8-16-47,48-17-9-4-10-18-48)39-43-27-31-45(32-28-43)53-46-33-29-44(30-34-46)40-55(49-19-11-5-12-20-49,50-21-13-6-14-22-50)52-37-25-42(2)26-38-52;;/h3-38H,39-40H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLCTDMRXTYBSMSD-UHFFFAOYSA-L
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.70
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide?
The IUPAC name of (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide (CID 57342340) is (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide.
What is the SMILES notation for (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide?
The canonical SMILES for (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide is Cc1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccc(C)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide?
The InChIKey is LCTDMRXTYBSMSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H46OP2.2BrH/c1-41-23-35-51(36-24-41)54(47-15-7-3-8-16-47,48-17-9-4-10-18-48)39-43-27-31-45(32-28-43)53-46-33-29-44(30-34-46)40-55(49-19-11-5-12-20-49,50-21-13-6-14-22-50)52-37-25-42(2)26-38-52;;/h3-38H,39-40H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide?
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide has a molecular weight of 908.70 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]phenoxy]phenyl]methyl]-diphenylphosphanium dibromide is sourced from PubChem (CID 57342340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).