[2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid

C29H25N2O4P+2 — CID 23021282

IUPAC[2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccccc1C[n+]1ccc(-c2cc[n+](-c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C29H23N2O4P/c32-36(33,34)29-9-5-4-6-25(29)22-30-18-14-23(15-19-30)24-16-20-31(21-17-24)26-10-12-28(13-11-26)35-27-7-2-1-3-8-27/h1-21H,22H2/p+2
InChIKeyLSFPRUABJUPEEC-UHFFFAOYSA-P
MW496.50 g/mol
LogP4.56
Rot. Bonds7

About [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid

[2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid (PubChem CID 23021282) has the molecular formula C29H25N2O4P+2 and a molecular weight of 496.50 g/mol. Its IUPAC name is [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid
PubChem CID23021282
Molecular FormulaC29H25N2O4P+2
Molecular Weight496.50 g/mol
Exact Mass496.15
IUPAC Name[2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccccc1C[n+]1ccc(-c2cc[n+](-c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C29H23N2O4P/c32-36(33,34)29-9-5-4-6-25(29)22-30-18-14-23(15-19-30)24-16-20-31(21-17-24)26-10-12-28(13-11-26)35-27-7-2-1-3-8-27/h1-21H,22H2/p+2
InChIKeyLSFPRUABJUPEEC-UHFFFAOYSA-P
XLogP4.56
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid dichloride
CID 23021297
ethane-1,2-diol;phenoxybenzene;phosphoric acid
CID 175293363
1-naphthalen-1-yl-4-[1-[4-[4-[4-(1-naphthalen-1-ylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]phenoxy]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 59839158
4-[[4-[1-(4-formyloxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58444969
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
4-bis(4-phenoxyphenyl)phosphorylphenol
CID 22491596
2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 118617596
1-benzyl-4-[1-[[2-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 10819810
chlorophosphonic acid;1-methyl-4-phenoxybenzene
CID 88791217
2-(4-phenoxyphenoxy)acetohydrazide
CID 873173
boric acid;phenoxybenzene
CID 66799508
tris(4-phenoxyphenyl) phosphate
CID 70576220

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid?
The IUPAC name of [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid (CID 23021282) is [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid.
What is the SMILES notation for [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid?
The canonical SMILES for [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid is O=P(O)(O)c1ccccc1C[n+]1ccc(-c2cc[n+](-c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid?
The InChIKey is LSFPRUABJUPEEC-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H23N2O4P/c32-36(33,34)29-9-5-4-6-25(29)22-30-18-14-23(15-19-30)24-16-20-31(21-17-24)26-10-12-28(13-11-26)35-27-7-2-1-3-8-27/h1-21H,22H2/p+2.
What are the key properties of [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid?
[2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid has a molecular weight of 496.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[1-(4-phenoxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]phosphonic acid is sourced from PubChem (CID 23021282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).