tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate

C63H54N9O10P — CID 142704203

IUPACtris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate
SMILESO=P([O-])([O-])[O-].c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1
InChIInChI=1S/3C21H17N3O2.H3O4P/c3*1-2-11-23-21(5-1)25-15-17-8-6-16(7-9-17)12-19-13-20(26-24-19)18-4-3-10-22-14-18;1-5(2,3)4/h3*1-11,13-14H,12,15H2;(H3,1,2,3,4)
InChIKeyPOUWJQKSEMIRBT-UHFFFAOYSA-N
MW1128.15 g/mol
LogP8.34
Rot. Bonds18

About tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate

tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate (PubChem CID 142704203) has the molecular formula C63H54N9O10P and a molecular weight of 1128.15 g/mol. Its IUPAC name is tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate.

Molecular Properties

Compound Nametris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate
PubChem CID142704203
Molecular FormulaC63H54N9O10P
Molecular Weight1128.15 g/mol
Exact Mass1127.37
IUPAC Nametris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate
SMILESO=P([O-])([O-])[O-].c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1
InChIInChI=1S/3C21H17N3O2.H3O4P/c3*1-2-11-23-21(5-1)25-15-17-8-6-16(7-9-17)12-19-13-20(26-24-19)18-4-3-10-22-14-18;1-5(2,3)4/h3*1-11,13-14H,12,15H2;(H3,1,2,3,4)
InChIKeyPOUWJQKSEMIRBT-UHFFFAOYSA-N
XLogP8.34
TPSA273.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.15
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate with MolForge

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Launch Full Analysis

Related Compounds

5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole nitrate
CID 142704201
1-propyl-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-2-amine
CID 163830432
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]amino]pentanoic acid
CID 90714189
tert-butyl formate;tert-butyl N-methyl-N-[3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]carbamate
CID 143825626
3-[3-[[4-(phenoxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 59255496
3-[[6-[(3-chlorophenyl)methoxy]-3-pyridinyl]methyl]-5-pyridin-3-yl-1,2-oxazole
CID 175811539
[2-amino-1-(phosphanyloxymethyl)-3-[3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazol-5-yl]piperidin-1-ium-1-yl] dihydrogen phosphate
CID 91132408
2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione
CID 175052236
3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682477
2-(pyridin-4-ylmethoxy)pyridine
CID 126954867
4-(pyridin-2-yloxymethyl)benzoic acid
CID 21105508
3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
CID 138682075

Frequently Asked Questions

What is the IUPAC name of tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate?
The IUPAC name of tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate (CID 142704203) is tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate.
What is the SMILES notation for tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate?
The canonical SMILES for tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate is O=P([O-])([O-])[O-].c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.c1ccc(OCc2ccc(Cc3cc(-c4ccc[nH+]c4)on3)cc2)nc1.
What is the InChIKey of tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate?
The InChIKey is POUWJQKSEMIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H17N3O2.H3O4P/c3*1-2-11-23-21(5-1)25-15-17-8-6-16(7-9-17)12-19-13-20(26-24-19)18-4-3-10-22-14-18;1-5(2,3)4/h3*1-11,13-14H,12,15H2;(H3,1,2,3,4).
What are the key properties of tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate?
tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate has a molecular weight of 1128.15 g/mol, XLogP of 8.34, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-pyridin-1-ium-3-yl-3-[[4-(pyridin-2-yloxymethyl)phenyl]methyl]-1,2-oxazole);phosphate is sourced from PubChem (CID 142704203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).