bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate

C54H50Br2O5P2 — CID 139074272

IUPACbis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O.[Br-].[Br-]
InChIInChI=1S/2C27H24O2P.2BrH.H2O/c2*1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;/h2*2-20H,21H2,1H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeyPCAZLYXNGWBCQH-UHFFFAOYSA-L
MW1000.75 g/mol
LogP3.12
Rot. Bonds12

About bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate

bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate (PubChem CID 139074272) has the molecular formula C54H50Br2O5P2 and a molecular weight of 1000.75 g/mol. Its IUPAC name is bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate.

Molecular Properties

Compound Namebis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
PubChem CID139074272
Molecular FormulaC54H50Br2O5P2
Molecular Weight1000.75 g/mol
Exact Mass998.15
IUPAC Namebis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate
SMILESCOC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O.[Br-].[Br-]
InChIInChI=1S/2C27H24O2P.2BrH.H2O/c2*1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;/h2*2-20H,21H2,1H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeyPCAZLYXNGWBCQH-UHFFFAOYSA-L
XLogP3.12
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001000.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
[3-(2-fluoroethoxy)phenyl]-[(4-methoxycarbonylphenyl)methyl]-diphenylphosphanium
CID 130412943
benzyl-(2-hydroxy-4-methoxycarbonylphenyl)-diphenylphosphanium
CID 22376767
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
CID 45104023
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
[4-[di(propan-2-yl)carbamoyl]phenyl]methyl-triphenylphosphanium bromide
CID 10393031
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
methyl benzoate;hydrate
CID 141218240
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713
(3-methoxycarbonylphenyl)methyl-triphenylphosphanium;methyl 3-(bromomethyl)benzoate;triphenylphosphane;bromide
CID 165028845
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084

Frequently Asked Questions

What is the IUPAC name of bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate?
The IUPAC name of bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate (CID 139074272) is bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate.
What is the SMILES notation for bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate?
The canonical SMILES for bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate is COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.COC(=O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O.[Br-].[Br-].
What is the InChIKey of bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate?
The InChIKey is PCAZLYXNGWBCQH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H24O2P.2BrH.H2O/c2*1-29-27(28)23-19-17-22(18-20-23)21-30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;/h2*2-20H,21H2,1H3;2*1H;1H2/q2*+1;;;/p-2.
What are the key properties of bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate?
bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate has a molecular weight of 1000.75 g/mol, XLogP of 3.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-methoxycarbonylphenyl)methyl-triphenylphosphanium);dibromide;hydrate is sourced from PubChem (CID 139074272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).