bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine

C46H44N6O4 — CID 139049955

IUPACbis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1nc(C)c(C)nc1C.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H12N2.2C7H8O2/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5-6(2)10-8(4)7(3)9-5;2*1-5-2-6(8)4-7(9)3-5/h2*1-8H;1-4H3;2*2-4,8-9H,1H3
InChIKeyMFVJXHLBMDGBRC-UHFFFAOYSA-N
MW744.90 g/mol
LogP10.09
Rot. Bonds

About bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine

bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine (PubChem CID 139049955) has the molecular formula C46H44N6O4 and a molecular weight of 744.90 g/mol. Its IUPAC name is bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine.

Molecular Properties

Compound Namebis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine
PubChem CID139049955
Molecular FormulaC46H44N6O4
Molecular Weight744.90 g/mol
Exact Mass744.34
IUPAC Namebis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1nc(C)c(C)nc1C.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H12N2.2C7H8O2/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5-6(2)10-8(4)7(3)9-5;2*1-5-2-6(8)4-7(9)3-5/h2*1-8H;1-4H3;2*2-4,8-9H,1H3
InChIKeyMFVJXHLBMDGBRC-UHFFFAOYSA-N
XLogP10.09
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 510.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Orcinol:Phenazine
CID 139147346
Benzene-1,2,3-triol;1,10-phenanthroline
CID 139198239
4-Tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
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
bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
CID 139037238
Orcinol:4,4-Bipyridyl
CID 139041925
Tetrakis(5-methylbenzene-1,3-diol);tetrakis(4-pyridin-4-ylpyridine)
CID 139041927
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Bis(2-methylbenzene-1,3-diol);2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049918
bis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049922

Frequently Asked Questions

What is the IUPAC name of bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine?
The IUPAC name of bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine (CID 139049955) is bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine.
What is the SMILES notation for bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine?
The canonical SMILES for bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine is Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1nc(C)c(C)nc1C.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine?
The InChIKey is MFVJXHLBMDGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C8H12N2.2C7H8O2/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-5-6(2)10-8(4)7(3)9-5;2*1-5-2-6(8)4-7(9)3-5/h2*1-8H;1-4H3;2*2-4,8-9H,1H3.
What are the key properties of bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine?
bis(5-methylbenzene-1,3-diol);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine has a molecular weight of 744.90 g/mol, XLogP of 10.09, 0 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);bis(1,10-phenanthroline);2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139049955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).