[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide

C49H40Br2N2OP2 — CID 45104019

IUPAC[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide
SMILESO=C(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1.[Br-].[Br-]
InChIInChI=1S/C49H40N2OP2.2BrH/c52-49(41-31-27-39(28-32-41)37-53(43-17-5-1-6-18-43,44-19-7-2-8-20-44)47-25-13-15-35-50-47)42-33-29-40(30-34-42)38-54(45-21-9-3-10-22-45,46-23-11-4-12-24-46)48-26-14-16-36-51-48;;/h1-36H,37-38H2;2*1H/q+2;;/p-2
InChIKeyYNEMRZKEOMVJGA-UHFFFAOYSA-L
MW894.63 g/mol
LogP2.70
Rot. Bonds12

About [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide

[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide (PubChem CID 45104019) has the molecular formula C49H40Br2N2OP2 and a molecular weight of 894.63 g/mol. Its IUPAC name is [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide.

Molecular Properties

Compound Name[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide
PubChem CID45104019
Molecular FormulaC49H40Br2N2OP2
Molecular Weight894.63 g/mol
Exact Mass892.10
IUPAC Name[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide
SMILESO=C(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1.[Br-].[Br-]
InChIInChI=1S/C49H40N2OP2.2BrH/c52-49(41-31-27-39(28-32-41)37-53(43-17-5-1-6-18-43,44-19-7-2-8-20-44)47-25-13-15-35-50-47)42-33-29-40(30-34-42)38-54(45-21-9-3-10-22-45,46-23-11-4-12-24-46)48-26-14-16-36-51-48;;/h1-36H,37-38H2;2*1H/q+2;;/p-2
InChIKeyYNEMRZKEOMVJGA-UHFFFAOYSA-L
XLogP2.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500894.63
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide?
The IUPAC name of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide (CID 45104019) is [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide.
What is the SMILES notation for [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide?
The canonical SMILES for [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide is O=C(c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccn2)cc1.[Br-].[Br-].
What is the InChIKey of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide?
The InChIKey is YNEMRZKEOMVJGA-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H40N2OP2.2BrH/c52-49(41-31-27-39(28-32-41)37-53(43-17-5-1-6-18-43,44-19-7-2-8-20-44)47-25-13-15-35-50-47)42-33-29-40(30-34-42)38-54(45-21-9-3-10-22-45,46-23-11-4-12-24-46)48-26-14-16-36-51-48;;/h1-36H,37-38H2;2*1H/q+2;;/p-2.
What are the key properties of [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide?
[4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide has a molecular weight of 894.63 g/mol, XLogP of 2.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide is sourced from PubChem (CID 45104019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).