tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide

C56H54Br2OP2 — CID 57343522

IUPACtris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
SMILESCc1cccc([P+](Cc2ccc(Oc3ccc(C[P+](c4cccc(C)c4)(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C56H54OP2.2BrH/c1-41-13-7-19-51(33-41)58(52-20-8-14-42(2)34-52,53-21-9-15-43(3)35-53)39-47-25-29-49(30-26-47)57-50-31-27-48(28-32-50)40-59(54-22-10-16-44(4)36-54,55-23-11-17-45(5)37-55)56-24-12-18-46(6)38-56;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyDBDCXGSHXZDBKY-UHFFFAOYSA-L
MW964.80 g/mol
LogP6.33
Rot. Bonds12

About tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide

tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide (PubChem CID 57343522) has the molecular formula C56H54Br2OP2 and a molecular weight of 964.80 g/mol. Its IUPAC name is tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide.

Molecular Properties

Compound Nametris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
PubChem CID57343522
Molecular FormulaC56H54Br2OP2
Molecular Weight964.80 g/mol
Exact Mass962.20
IUPAC Nametris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide
SMILESCc1cccc([P+](Cc2ccc(Oc3ccc(C[P+](c4cccc(C)c4)(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C56H54OP2.2BrH/c1-41-13-7-19-51(33-41)58(52-20-8-14-42(2)34-52,53-21-9-15-43(3)35-53)39-47-25-29-49(30-26-47)57-50-31-27-48(28-32-50)40-59(54-22-10-16-44(4)36-54,55-23-11-17-45(5)37-55)56-24-12-18-46(6)38-56;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyDBDCXGSHXZDBKY-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(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The IUPAC name of tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide (CID 57343522) is tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide.
What is the SMILES notation for tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The canonical SMILES for tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide is Cc1cccc([P+](Cc2ccc(Oc3ccc(C[P+](c4cccc(C)c4)(c4cccc(C)c4)c4cccc(C)c4)cc3)cc2)(c2cccc(C)c2)c2cccc(C)c2)c1.[Br-].[Br-].
What is the InChIKey of tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
The InChIKey is DBDCXGSHXZDBKY-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H54OP2.2BrH/c1-41-13-7-19-51(33-41)58(52-20-8-14-42(2)34-52,53-21-9-15-43(3)35-53)39-47-25-29-49(30-26-47)57-50-31-27-48(28-32-50)40-59(54-22-10-16-44(4)36-54,55-23-11-17-45(5)37-55)56-24-12-18-46(6)38-56;;/h7-38H,39-40H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of tris(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide?
tris(3-methylphenyl)-[[4-[4-[tris(3-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(3-methylphenyl)-[[4-[4-[tris(3-methylphenyl)phosphaniumylmethyl]phenoxy]phenyl]methyl]phosphanium dibromide is sourced from PubChem (CID 57343522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).