tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)

C86H129N13S2 — CID 162065658

IUPACtris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)
SMILESCc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)nc1C.Cc1nnc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc(C)c(C)c1C
InChIInChI=1S/3C10H15N.5C8H12N2.2C8H12S/c3*1-6-7(2)9(4)11-10(5)8(6)3;1-5-6(2)10-8(4)7(3)9-5;3*1-5-6(2)9-8(4)10-7(5)3;1-5-6(2)8(4)10-9-7(5)3;2*1-5-6(2)8(4)9-7(5)3/h3*1-5H3;5*1-4H3;2*1-4H3
InChIKeyZAKOLRWQNZRPNS-UHFFFAOYSA-N
MW1409.20 g/mol
LogP22.39
Rot. Bonds

About tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)

tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene) (PubChem CID 162065658) has the molecular formula C86H129N13S2 and a molecular weight of 1409.20 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene).

Molecular Properties

Compound Nametris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)
PubChem CID162065658
Molecular FormulaC86H129N13S2
Molecular Weight1409.20 g/mol
Exact Mass1407.99
IUPAC Nametris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)
SMILESCc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)nc1C.Cc1nnc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc(C)c(C)c1C
InChIInChI=1S/3C10H15N.5C8H12N2.2C8H12S/c3*1-6-7(2)9(4)11-10(5)8(6)3;1-5-6(2)10-8(4)7(3)9-5;3*1-5-6(2)9-8(4)10-7(5)3;1-5-6(2)8(4)10-9-7(5)3;2*1-5-6(2)8(4)9-7(5)3/h3*1-5H3;5*1-4H3;2*1-4H3
InChIKeyZAKOLRWQNZRPNS-UHFFFAOYSA-N
XLogP22.39
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.20
LogP ≤ 522.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene) with MolForge

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Related Compounds

1,2,3,4,5,6-hexamethylbenzene;bis(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;bis(3,4,5,6-tetramethylpyridazine);2,4,5,6-tetramethylpyrimidine
CID 161209554
tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;tris(2,4,5,6-tetramethylpyrimidine)
CID 159315646
tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)
CID 157180275
methane;tris(2,3,4,5,6-pentamethylpyridine);bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-thiazole
CID 162176123
2,3,4,5-tetramethyl-6-propan-2-ylpyridine;2,3,5-trimethyl-6-propan-2-ylpyrazine;3,4,5-trimethyl-6-propan-2-ylpyridazine;2,4,5-trimethyl-6-propan-2-ylpyrimidine
CID 159133858
1,2,3,4,5,6-hexamethylbenzene;methane;bis(1,2,3,4,5,6,7,8-octamethylnaphthalene);1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene;tris(2,3,4,5,6-pentamethylpyridine);2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)pyridine;bis(2,4,5,6-tetramethylpyrimidine)
CID 158125527
1,2,3,4,5,6,7,8-octamethylnaphthalene;2,4,5,6-tetramethylpyrimidine
CID 91135840
2,3,4,5-tetramethylthiophene
CID 162080525
2,3,4,5-tetramethyl-6-(3,4,5-trimethylthiophen-2-yl)pyridine
CID 58827692
ethane;2,3,4,5-tetramethylthiophene
CID 90998829
1,2,3,4,5,6,7-heptamethylindole;1,2,3,4,5,6-hexamethylbenzene;2,3,4,5,6,7-hexamethyl-1-benzofuran;2,3,4,5,6,7-hexamethyl-1-benzothiophene;methane;bis(1,2,3,4,5,6,7,8-octamethylnaphthalene);1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene;tris(2,3,4,5,6-pentamethylpyridine);1,2,3,4,5-pentamethylpyrrole;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)pyridine;bis(2,4,5,6-tetramethylpyrimidine);2,3,4,5-tetramethylthiophene
CID 158141442
2-chloro-4,5,6-trimethylpyrimidine
CID 12501987

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)?
The IUPAC name of tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene) (CID 162065658) is tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene).
What is the SMILES notation for tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)?
The canonical SMILES for tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene) is Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)c1C.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)c(C)n1.Cc1nc(C)c(C)nc1C.Cc1nnc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc(C)c(C)c1C.
What is the InChIKey of tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)?
The InChIKey is ZAKOLRWQNZRPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15N.5C8H12N2.2C8H12S/c3*1-6-7(2)9(4)11-10(5)8(6)3;1-5-6(2)10-8(4)7(3)9-5;3*1-5-6(2)9-8(4)10-7(5)3;1-5-6(2)8(4)10-9-7(5)3;2*1-5-6(2)8(4)9-7(5)3/h3*1-5H3;5*1-4H3;2*1-4H3.
What are the key properties of tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene)?
tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene) has a molecular weight of 1409.20 g/mol, XLogP of 22.39, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;tris(2,4,5,6-tetramethylpyrimidine);bis(2,3,4,5-tetramethylthiophene) is sourced from PubChem (CID 162065658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).