bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)

C40H48N6O6 — CID 139049957

IUPACbis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)
SMILESCc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C8H12N2.2C6H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-5-6(2)10-8(4)7(3)9-5;2*7-4-1-5(8)3-6(9)2-4/h3-10H,1-2H2;2*1-4H3;2*1-3,7-9H
InChIKeyBNWNESMSEFOXLU-UHFFFAOYSA-N
MW708.86 g/mol
LogP7.29
Rot. Bonds3

About bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)

bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine) (PubChem CID 139049957) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine).

Molecular Properties

Compound Namebis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)
PubChem CID139049957
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Namebis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)
SMILESCc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C12H12N2.2C8H12N2.2C6H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-5-6(2)10-8(4)7(3)9-5;2*7-4-1-5(8)3-6(9)2-4/h3-10H,1-2H2;2*1-4H3;2*1-3,7-9H
InChIKeyBNWNESMSEFOXLU-UHFFFAOYSA-N
XLogP7.29
TPSA198.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 57.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine) with MolForge

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Related Compounds

2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
5-(2,6-Dipyridin-2-yl-4-pyridinyl)benzene-1,3-diol
CID 23516660
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
2-[[Benzyl(pyridin-2-ylmethyl)amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 12105606
Benzene-1,3-diol;4-(2-pyridin-4-ylethyl)pyridine
CID 85802383
2-[[2-[(2-Hydroxyphenyl)methyl-(2-methyl-3-pyridinyl)amino]ethyl-(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 91200178
4-[3,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91576029
4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-methylresorcinol
CID 102405121
2,6-Bis[bis(2-pyridylmethyl) aminoethyl]-4-methylphenol
CID 129693569
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

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)?
The IUPAC name of bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine) (CID 139049957) is bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine).
What is the SMILES notation for bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)?
The canonical SMILES for bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine) is Cc1nc(C)c(C)nc1C.Cc1nc(C)c(C)nc1C.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)?
The InChIKey is BNWNESMSEFOXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C8H12N2.2C6H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*1-5-6(2)10-8(4)7(3)9-5;2*7-4-1-5(8)3-6(9)2-4/h3-10H,1-2H2;2*1-4H3;2*1-3,7-9H.
What are the key properties of bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)?
bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine) has a molecular weight of 708.86 g/mol, XLogP of 7.29, 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);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine) is sourced from PubChem (CID 139049957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).