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

C56H54Br2OP2 — CID 57343190

IUPACtris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H54OP2.2BrH/c1-41-7-27-51(28-8-41)58(52-29-9-42(2)10-30-52,53-31-11-43(3)12-32-53)39-47-19-23-49(24-20-47)57-50-25-21-48(22-26-50)40-59(54-33-13-44(4)14-34-54,55-35-15-45(5)16-36-55)56-37-17-46(6)18-38-56;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyMAVUPZILDBISIP-UHFFFAOYSA-L
MW964.80 g/mol
LogP6.33
Rot. Bonds12

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

tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide (PubChem CID 57343190) has the molecular formula C56H54Br2OP2 and a molecular weight of 964.80 g/mol. Its IUPAC name is tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
PubChem CID57343190
Molecular FormulaC56H54Br2OP2
Molecular Weight964.80 g/mol
Exact Mass962.20
IUPAC Nametris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(Oc3ccc(C[P+](c4ccc(C)cc4)(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H54OP2.2BrH/c1-41-7-27-51(28-8-41)58(52-29-9-42(2)10-30-52,53-31-11-43(3)12-32-53)39-47-19-23-49(24-20-47)57-50-25-21-48(22-26-50)40-59(54-33-13-44(4)14-34-54,55-35-15-45(5)16-36-55)56-37-17-46(6)18-38-56;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyMAVUPZILDBISIP-UHFFFAOYSA-L
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.80
LogP ≤ 56.33
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 tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The IUPAC name of tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide (CID 57343190) is tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide.
What is the SMILES notation for tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The canonical SMILES for tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide is Cc1ccc([P+](Cc2ccc(Oc3ccc(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]phenoxy]phenyl]methyl]phosphanium dibromide?
The InChIKey is MAVUPZILDBISIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H54OP2.2BrH/c1-41-7-27-51(28-8-41)58(52-29-9-42(2)10-30-52,53-31-11-43(3)12-32-53)39-47-19-23-49(24-20-47)57-50-25-21-48(22-26-50)40-59(54-33-13-44(4)14-34-54,55-35-15-45(5)16-36-55)56-37-17-46(6)18-38-56;;/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]phenoxy]phenyl]methyl]phosphanium dibromide?
tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide has a molecular weight of 964.80 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57343190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).