bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate

C78H72N8O14 — CID 139145530

IUPACbis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate
SMILESO.O.O.O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C19H16O5.4C10H8N2.4H2O/c2*20-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)21)11-9-16(22)19(24)17(23)10-11;4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-10,18,20-24H;4*1-8H;4*1H2
InChIKeyRCOGPSLWJJLVFH-UHFFFAOYSA-N
MW1345.48 g/mol
LogP12.07
Rot. Bonds10

About bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate

bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate (PubChem CID 139145530) has the molecular formula C78H72N8O14 and a molecular weight of 1345.48 g/mol. Its IUPAC name is bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate.

Molecular Properties

Compound Namebis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate
PubChem CID139145530
Molecular FormulaC78H72N8O14
Molecular Weight1345.48 g/mol
Exact Mass1344.52
IUPAC Namebis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate
SMILESO.O.O.O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C19H16O5.4C10H8N2.4H2O/c2*20-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)21)11-9-16(22)19(24)17(23)10-11;4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-10,18,20-24H;4*1-8H;4*1H2
InChIKeyRCOGPSLWJJLVFH-UHFFFAOYSA-N
XLogP12.07
TPSA431.42 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001345.48
LogP ≤ 512.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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'}

Analyze bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-ol;bis(4-pyridin-4-ylpyridine)
CID 71401574
(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
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
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
Bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049927
4-[1-(4-Hydroxyphenyl)-2,2-bis(4-pyridin-4-ylphenyl)ethenyl]phenol
CID 139051954
1,3,5-Trihydroxybenzene-4,4'-Bipyridyl (2/3)
CID 139055187
1,1,1-Tris(4-hydroxyphenyl)ethane-4,4'-bipyridyl (2/3)
CID 139056236

Frequently Asked Questions

What is the IUPAC name of bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
The IUPAC name of bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate (CID 139145530) is bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate.
What is the SMILES notation for bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
The canonical SMILES for bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate is O.O.O.O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.Oc1ccccc1C(c1cc(O)c(O)c(O)c1)c1ccccc1O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
The InChIKey is RCOGPSLWJJLVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O5.4C10H8N2.4H2O/c2*20-14-7-3-1-5-12(14)18(13-6-2-4-8-15(13)21)11-9-16(22)19(24)17(23)10-11;4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-10,18,20-24H;4*1-8H;4*1H2.
What are the key properties of bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate?
bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate has a molecular weight of 1345.48 g/mol, XLogP of 12.07, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[bis(2-hydroxyphenyl)methyl]benzene-1,2,3-triol);tetrakis(4-pyridin-4-ylpyridine);tetrahydrate is sourced from PubChem (CID 139145530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).