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

C53H46Br2OP2 — CID 45104023

IUPAC(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(C(=O)c3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccc(C)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C53H46OP2.2BrH/c1-41-23-35-51(36-24-41)55(47-15-7-3-8-16-47,48-17-9-4-10-18-48)39-43-27-31-45(32-28-43)53(54)46-33-29-44(30-34-46)40-56(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
InChIKeyBUVFSAGJJCMZHC-UHFFFAOYSA-L
MW920.71 g/mol
LogP4.53
Rot. Bonds12

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

(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide (PubChem CID 45104023) has the molecular formula C53H46Br2OP2 and a molecular weight of 920.71 g/mol. Its IUPAC name is (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide.

Molecular Properties

Compound Name(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
PubChem CID45104023
Molecular FormulaC53H46Br2OP2
Molecular Weight920.71 g/mol
Exact Mass918.14
IUPAC Name(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
SMILESCc1ccc([P+](Cc2ccc(C(=O)c3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccc(C)cc4)cc3)cc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C53H46OP2.2BrH/c1-41-23-35-51(36-24-41)55(47-15-7-3-8-16-47,48-17-9-4-10-18-48)39-43-27-31-45(32-28-43)53(54)46-33-29-44(30-34-46)40-56(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
InChIKeyBUVFSAGJJCMZHC-UHFFFAOYSA-L
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500920.71
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
CID 139074272
[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
CID 10393031
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
(4-bromophenyl)methyl-tris(4-methylphenyl)phosphanium bromide
CID 18958202
benzyl-[4-(2-hydroxypropyl)phenyl]-diphenylphosphanium bromide
CID 18000285
acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate
CID 23192651
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
[4-(4-hydroxyphenyl)phenyl]methyl-triphenylphosphanium
CID 132542561

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide?
The IUPAC name of (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide (CID 45104023) is (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide.
What is the SMILES notation for (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide?
The canonical SMILES for (4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide is Cc1ccc([P+](Cc2ccc(C(=O)c3ccc(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]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide?
The InChIKey is BUVFSAGJJCMZHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C53H46OP2.2BrH/c1-41-23-35-51(36-24-41)55(47-15-7-3-8-16-47,48-17-9-4-10-18-48)39-43-27-31-45(32-28-43)53(54)46-33-29-44(30-34-46)40-56(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]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide?
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide has a molecular weight of 920.71 g/mol, XLogP of 4.53, 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]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide is sourced from PubChem (CID 45104023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).