5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate

C43H44N4O7 — CID 139145532

IUPAC5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate
SMILESO.O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C19H16O5.2C12H12N2.2H2O/c20-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)21)11-9-16(22)19(24)17(23)10-11;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;;/h1-10,18,20-24H;2*3-10H,1-2H2;2*1H2
InChIKeyVYKOPJIJGCINLU-UHFFFAOYSA-N
MW728.85 g/mol
LogP6.27
Rot. Bonds9

About 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate

5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate (PubChem CID 139145532) has the molecular formula C43H44N4O7 and a molecular weight of 728.85 g/mol. Its IUPAC name is 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate.

Molecular Properties

Compound Name5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate
PubChem CID139145532
Molecular FormulaC43H44N4O7
Molecular Weight728.85 g/mol
Exact Mass728.32
IUPAC Name5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate
SMILESO.O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C19H16O5.2C12H12N2.2H2O/c20-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)21)11-9-16(22)19(24)17(23)10-11;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;;/h1-10,18,20-24H;2*3-10H,1-2H2;2*1H2
InChIKeyVYKOPJIJGCINLU-UHFFFAOYSA-N
XLogP6.27
TPSA215.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 56.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

US20250114359, Inhibitor 74
CID 3779518
1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-ol;bis(4-pyridin-4-ylpyridine)
CID 71401574
1,1,1-Tris(4-hydroxyphenyl)methane-bipyridine (1/1)
CID 85884984
(2R,14R,27S,32S)-12,24-bis[[dihydroxy(3-pyridin-1-ium-1-ylpropyl)silyl]oxy]-5,11,23-triethyl-8,20-dihydroxy-2,14,27,32-tetramethyl-8,20-bis(3-pyridin-1-ium-1-ylpropyl)-7,9,19,21-tetraoxa-8,20-disilaheptacyclo[13.9.5.53,13.018,28.022,26.06,33.010,31]tetratriaconta-1(24),3(34),4,6(33),10,12,15(29),16,18(28),22,25,30-dodecaene-4,16-diol
CID 134840953
3-[6-[[[6-(2,3-Dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol
CID 136630169
5,11,23-Trimethyl-17,29-bis(6-pyridin-2-yl-3-pyridinyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol
CID 137309359
4-Phenyl-6-(phenyl-3,4,5-triol)-2,2'-bipyridine
CID 138454583
bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
CID 139037238
Bis(4-(4-hydroxyphenyl)phenol);tetrakis(pyridine-4-carbonitrile)
CID 139038971
Orcinol:4,4-Bipyridyl
CID 139041925
Hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
CID 139041926
Tetrakis(5-methylbenzene-1,3-diol);tetrakis(4-pyridin-4-ylpyridine)
CID 139041927

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate?
The IUPAC name of 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate (CID 139145532) is 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate.
What is the SMILES notation for 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate?
The canonical SMILES for 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate is O.O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate?
The InChIKey is VYKOPJIJGCINLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5.2C12H12N2.2H2O/c20-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)21)11-9-16(22)19(24)17(23)10-11;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;;/h1-10,18,20-24H;2*3-10H,1-2H2;2*1H2.
What are the key properties of 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate?
5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate has a molecular weight of 728.85 g/mol, XLogP of 6.27, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol;bis(4-(2-pyridin-4-ylethyl)pyridine);dihydrate is sourced from PubChem (CID 139145532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).