[4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium

C57H47N3O2P2+2 — CID 137254883

IUPAC[4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium
SMILESOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1/C=N/c1ccncc1/N=C/c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C57H45N3O2P2/c61-56-33-31-44(42-63(48-19-7-1-8-20-48,49-21-9-2-10-22-49)50-23-11-3-12-24-50)37-46(56)39-59-54-35-36-58-41-55(54)60-40-47-38-45(32-34-57(47)62)43-64(51-25-13-4-14-26-51,52-27-15-5-16-28-52)53-29-17-6-18-30-53/h1-41H,42-43H2/p+2
InChIKeyJDRZZDNCWVNGEO-UHFFFAOYSA-P
MW867.97 g/mol
LogP10.98
Rot. Bonds14

About [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium

[4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium (PubChem CID 137254883) has the molecular formula C57H47N3O2P2+2 and a molecular weight of 867.97 g/mol. Its IUPAC name is [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium
PubChem CID137254883
Molecular FormulaC57H47N3O2P2+2
Molecular Weight867.97 g/mol
Exact Mass867.31
IUPAC Name[4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium
SMILESOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1/C=N/c1ccncc1/N=C/c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C57H45N3O2P2/c61-56-33-31-44(42-63(48-19-7-1-8-20-48,49-21-9-2-10-22-49)50-23-11-3-12-24-50)37-46(56)39-59-54-35-36-58-41-55(54)60-40-47-38-45(32-34-57(47)62)43-64(51-25-13-4-14-26-51,52-27-15-5-16-28-52)53-29-17-6-18-30-53/h1-41H,42-43H2/p+2
InChIKeyJDRZZDNCWVNGEO-UHFFFAOYSA-P
XLogP10.98
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.97
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium with MolForge

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Related Compounds

[3-[2-[(5-ethyl-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxyphenyl]methyl-triphenylphosphanium
CID 158311490
4-[[4-hydroxy-3-(phenyliminomethyl)phenyl]methyl]-2-(phenyliminomethyl)phenol
CID 135588522
4-benzyl-2-(phenyliminomethyl)phenol
CID 135819180
2-[(5-benzyl-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 135720813
cobalt(2+);2-[[2-[[2-hydroxy-5-(3-methylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(3-methylbutyl)phenol;diacetate
CID 159772356
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
3-[[2-[(5-cyano-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzonitrile
CID 137086335
chromium;bis(2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol);hydrate
CID 139236258
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;vanadium;hydrate
CID 171376264

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium?
The IUPAC name of [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium (CID 137254883) is [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium is Oc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1/C=N/c1ccncc1/N=C/c1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O.
What is the InChIKey of [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium?
The InChIKey is JDRZZDNCWVNGEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C57H45N3O2P2/c61-56-33-31-44(42-63(48-19-7-1-8-20-48,49-21-9-2-10-22-49)50-23-11-3-12-24-50)37-46(56)39-59-54-35-36-58-41-55(54)60-40-47-38-45(32-34-57(47)62)43-64(51-25-13-4-14-26-51,52-27-15-5-16-28-52)53-29-17-6-18-30-53/h1-41H,42-43H2/p+2.
What are the key properties of [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium?
[4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium has a molecular weight of 867.97 g/mol, XLogP of 10.98, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[[3-[[2-hydroxy-5-(triphenylphosphaniumylmethyl)phenyl]methylideneamino]-4-pyridinyl]iminomethyl]phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 137254883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).