bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine

C42H42Cl2N6O4 — CID 139125977

IUPACbis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H12N2.C10H8N2.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h3-10H,1-2H2;1-8H;1-4H3;2*1-3,8-9H
InChIKeyWPDNGGFYKPBHMZ-UHFFFAOYSA-N
MW765.74 g/mol
LogP9.62
Rot. Bonds4

About bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine

bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine (PubChem CID 139125977) has the molecular formula C42H42Cl2N6O4 and a molecular weight of 765.74 g/mol. Its IUPAC name is bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine.

Molecular Properties

Compound Namebis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
PubChem CID139125977
Molecular FormulaC42H42Cl2N6O4
Molecular Weight765.74 g/mol
Exact Mass764.26
IUPAC Namebis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H12N2.C10H8N2.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h3-10H,1-2H2;1-8H;1-4H3;2*1-3,8-9H
InChIKeyWPDNGGFYKPBHMZ-UHFFFAOYSA-N
XLogP9.62
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
bis(acridine);tetrakis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris(2,3,5,6-tetramethylpyrazine)
CID 139049924
1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2,3,5,6-tetramethylpyrazine
CID 139049926
Bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049927
1,1'-Biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
CID 139049930
Bis(benzene-1,3,5-triol);phenazine;4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
CID 139049950
Bis(benzene-1,3,5-triol);4-(2-pyridin-4-ylethyl)pyridine;bis(2,3,5,6-tetramethylpyrazine)
CID 139049957
1,3,5-Trihydroxybenzene-4,4'-Bipyridyl (2/3)
CID 139055187

Frequently Asked Questions

What is the IUPAC name of bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The IUPAC name of bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine (CID 139125977) is bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine.
What is the SMILES notation for bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The canonical SMILES for bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine is Cc1nc(C)c(C)nc1C.Oc1cccc(O)c1Cl.Oc1cccc(O)c1Cl.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
The InChIKey is WPDNGGFYKPBHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C10H8N2.C8H12N2.2C6H5ClO2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-6(2)10-8(4)7(3)9-5;2*7-6-4(8)2-1-3-5(6)9/h3-10H,1-2H2;1-8H;1-4H3;2*1-3,8-9H.
What are the key properties of bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine?
bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine has a molecular weight of 765.74 g/mol, XLogP of 9.62, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorobenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139125977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).