bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)

C42H36N6O6 — CID 139055187

IUPACbis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)
SMILESOc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C6H6O3/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-4-1-5(8)3-6(9)2-4/h3*1-8H;2*1-3,7-9H
InChIKeyXFMCKPOLZHKOIG-UHFFFAOYSA-N
MW720.79 g/mol
LogP8.04
Rot. Bonds3

About bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)

bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine) (PubChem CID 139055187) has the molecular formula C42H36N6O6 and a molecular weight of 720.79 g/mol. Its IUPAC name is bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)
PubChem CID139055187
Molecular FormulaC42H36N6O6
Molecular Weight720.79 g/mol
Exact Mass720.27
IUPAC Namebis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)
SMILESOc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C6H6O3/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-4-1-5(8)3-6(9)2-4/h3*1-8H;2*1-3,7-9H
InChIKeyXFMCKPOLZHKOIG-UHFFFAOYSA-N
XLogP8.04
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 58.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

5-(2,6-Dipyridin-2-yl-4-pyridinyl)benzene-1,3-diol
CID 23516660
Benzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine
CID 85802383
4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-methylresorcinol
CID 102405121
bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)
CID 139037235
4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)
CID 139037236
4,6-diiodobenzene-1,3-diol;4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine
CID 139037237
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
Benzene-1,3,5-triol;tris(pyridine-4-carbonitrile)
CID 139038976
Benzene-1,3-diol;bis(pyridine-4-carbonitrile)
CID 139038977
Orcinol:4,4-Bipyridyl
CID 139041925
Hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
CID 139041926

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)?
The IUPAC name of bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine) (CID 139055187) is bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine).
What is the SMILES notation for bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)?
The canonical SMILES for bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine) is Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)?
The InChIKey is XFMCKPOLZHKOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8N2.2C6H6O3/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*7-4-1-5(8)3-6(9)2-4/h3*1-8H;2*1-3,7-9H.
What are the key properties of bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine)?
bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine) has a molecular weight of 720.79 g/mol, XLogP of 8.04, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3,5-triol);tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139055187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).