1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine

C46H50N4O4 — CID 139049930

IUPAC1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1nc(C)c(C)nc1C.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H12N2.C12H10.C8H12N2.2C7H8O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-6(2)10-8(4)7(3)9-5;2*1-5-6(8)3-2-4-7(5)9/h3-10H,1-2H2;1-10H;1-4H3;2*2-4,8-9H,1H3
InChIKeyDBZIYJTVAHTKFF-UHFFFAOYSA-N
MW722.93 g/mol
LogP10.14
Rot. Bonds4

About 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine

1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine (PubChem CID 139049930) has the molecular formula C46H50N4O4 and a molecular weight of 722.93 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine.

Molecular Properties

Compound Name1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
PubChem CID139049930
Molecular FormulaC46H50N4O4
Molecular Weight722.93 g/mol
Exact Mass722.38
IUPAC Name1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine
SMILESCc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1nc(C)c(C)nc1C.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H12N2.C12H10.C8H12N2.2C7H8O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-6(2)10-8(4)7(3)9-5;2*1-5-6(8)3-2-4-7(5)9/h3-10H,1-2H2;1-10H;1-4H3;2*2-4,8-9H,1H3
InChIKeyDBZIYJTVAHTKFF-UHFFFAOYSA-N
XLogP10.14
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-[6-(2-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091040
4-[2-[4-(4-Hydroxyphenyl)-2-pyridinyl]-4-pyridinyl]phenol
CID 137267214
Phenol, 4-[2,2':6',2''-terpyridin]-4'-yl-
CID 135461974
2-[[2-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493502
5-(2,6-Dipyridin-2-yl-4-pyridinyl)benzene-1,3-diol
CID 23516660
(N-(2-hydroxy-5-methylbenzyl)-N,N',N'-tris(2-pyridinylmethyl)-1,2-ethanediamine)
CID 102457855
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-nickel
CID 135484770
[(Z)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-[(E)-C-(2-hydroxyphenyl)-N-[(E)-2-pyridylmethyleneamino]carbonimidoyl]oxy-copper
CID 135484771
2-[4-(3,5-Ditert-butylphenyl)-6-(6-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012943

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
The IUPAC name of 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine (CID 139049930) is 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine.
What is the SMILES notation for 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
The canonical SMILES for 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine is Cc1c(O)cccc1O.Cc1c(O)cccc1O.Cc1nc(C)c(C)nc1C.c1cc(CCc2ccncc2)ccn1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
The InChIKey is DBZIYJTVAHTKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C12H10.C8H12N2.2C7H8O2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-5-6(2)10-8(4)7(3)9-5;2*1-5-6(8)3-2-4-7(5)9/h3-10H,1-2H2;1-10H;1-4H3;2*2-4,8-9H,1H3.
What are the key properties of 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine?
1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine has a molecular weight of 722.93 g/mol, XLogP of 10.14, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2,3,5,6-tetramethylpyrazine is sourced from PubChem (CID 139049930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).