tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate

C58H58F12N10O10P2 — CID 139076057

IUPACtetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.O.O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.4C7H7NO2.2F6P.2H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-6-3-1-5(2-4-6)7(9)10;2*1-7(2,3,4,5)6;;/h3*1-8H;4*1-4H,8H2,(H,9,10);;;2*1H2/q;;;;;;;2*-1;;/p+2
InChIKeyZMIUFICMSLUTRL-UHFFFAOYSA-P
MW1345.09 g/mol
LogP14.25
Rot. Bonds7

About tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate

tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate (PubChem CID 139076057) has the molecular formula C58H58F12N10O10P2 and a molecular weight of 1345.09 g/mol. Its IUPAC name is tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate.

Molecular Properties

Compound Nametetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate
PubChem CID139076057
Molecular FormulaC58H58F12N10O10P2
Molecular Weight1345.09 g/mol
Exact Mass1344.36
IUPAC Nametetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.O.O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.4C7H7NO2.2F6P.2H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-6-3-1-5(2-4-6)7(9)10;2*1-7(2,3,4,5)6;;/h3*1-8H;4*1-4H,8H2,(H,9,10);;;2*1H2/q;;;;;;;2*-1;;/p+2
InChIKeyZMIUFICMSLUTRL-UHFFFAOYSA-P
XLogP14.25
TPSA396.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.09
LogP ≤ 514.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(4-aminobenzoic acid);ethene
CID 158776608
bis(4-aminobenzoate);bis(pyridin-1-ium-4-amine);tetrahydrate
CID 139060701
bis(4-aminobenzoic acid);dihydroxy(oxo)azanium;silver;hydrate
CID 6395154
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
4-hydroxybenzoic acid;1-oxido-4-pyridin-4-ylpyridin-1-ium;hydrate
CID 139198568
4-(4-pyridin-4-ylpyridin-1-ium-1-yl)benzoic acid;chloride;hydrochloride
CID 175064036
bis(4-amino-2-hydroxybenzoic acid);4-pyridin-4-ylpyridine
CID 139146382
4-(2-pyridin-4-ylpyrimidin-5-yl)aniline
CID 22416326
4-aminobenzoic acid;pyridine-3-carboxamide
CID 23082444
bis(benzene-1,2,4,5-tetracarboxylic acid);4-pyridin-4-ylpyridine
CID 71380958

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate?
The IUPAC name of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate (CID 139076057) is tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate.
What is the SMILES notation for tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate?
The canonical SMILES for tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.O.O.c1cc(-c2cc[nH+]cc2)cc[nH+]1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate?
The InChIKey is ZMIUFICMSLUTRL-UHFFFAOYSA-P. The full InChI is InChI=1S/3C10H8N2.4C7H7NO2.2F6P.2H2O/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*8-6-3-1-5(2-4-6)7(9)10;2*1-7(2,3,4,5)6;;/h3*1-8H;4*1-4H,8H2,(H,9,10);;;2*1H2/q;;;;;;;2*-1;;/p+2.
What are the key properties of tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate?
tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate has a molecular weight of 1345.09 g/mol, XLogP of 14.25, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-aminobenzoic acid);4-pyridin-1-ium-4-ylpyridin-1-ium;bis(4-pyridin-4-ylpyridine);dihexafluorophosphate;dihydrate is sourced from PubChem (CID 139076057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).