bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)

C44H40N6O4 — CID 139041925

IUPACbis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C7H8O2/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-5-2-6(8)4-7(9)3-5/h3*1-8H;2*2-4,8-9H,1H3
InChIKeyBAVNXGZYYIQADB-UHFFFAOYSA-N
MW716.84 g/mol
LogP9.24
Rot. Bonds3

About bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)

bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine) (PubChem CID 139041925) has the molecular formula C44H40N6O4 and a molecular weight of 716.84 g/mol. Its IUPAC name is bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namebis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)
PubChem CID139041925
Molecular FormulaC44H40N6O4
Molecular Weight716.84 g/mol
Exact Mass716.31
IUPAC Namebis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/3C10H8N2.2C7H8O2/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-5-2-6(8)4-7(9)3-5/h3*1-8H;2*2-4,8-9H,1H3
InChIKeyBAVNXGZYYIQADB-UHFFFAOYSA-N
XLogP9.24
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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
5-[2-[3-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]iminocyclohexen-1-yl]ethyl]benzene-1,3-diol
CID 134959311
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
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 bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)?
The IUPAC name of bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine) (CID 139041925) is bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine).
What is the SMILES notation for bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)?
The canonical SMILES for bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine) is Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)?
The InChIKey is BAVNXGZYYIQADB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H8N2.2C7H8O2/c3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-5-2-6(8)4-7(9)3-5/h3*1-8H;2*2-4,8-9H,1H3.
What are the key properties of bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine)?
bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine) has a molecular weight of 716.84 g/mol, XLogP of 9.24, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylbenzene-1,3-diol);tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139041925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).