tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)

C54H81N9 — CID 157180275

IUPACtris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)
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
InChIInChI=1S/3C10H15N.3C8H12N2/c3*1-6-7(2)9(4)11-10(5)8(6)3;3*1-5-6(2)9-8(4)10-7(5)3/h3*1-5H3;3*1-4H3
InChIKeyAOMLQAAIGBEQNR-UHFFFAOYSA-N
MW856.30 g/mol
LogP13.00
Rot. Bonds

About tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)

tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine) (PubChem CID 157180275) has the molecular formula C54H81N9 and a molecular weight of 856.30 g/mol. Its IUPAC name is tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine).

Molecular Properties

Compound Nametris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)
PubChem CID157180275
Molecular FormulaC54H81N9
Molecular Weight856.30 g/mol
Exact Mass855.66
IUPAC Nametris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)
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
InChIInChI=1S/3C10H15N.3C8H12N2/c3*1-6-7(2)9(4)11-10(5)8(6)3;3*1-5-6(2)9-8(4)10-7(5)3/h3*1-5H3;3*1-4H3
InChIKeyAOMLQAAIGBEQNR-UHFFFAOYSA-N
XLogP13.00
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.30
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tris(2,3,4,5,6-pentamethylpyridine);2,3,5,6-tetramethylpyrazine;tris(2,4,5,6-tetramethylpyrimidine)
CID 159315646
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
1,2,3,4,5,6,7,8-octamethylnaphthalene;2,4,5,6-tetramethylpyrimidine
CID 91135840
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
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
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
4-ethenyl-2,5,6-trimethylpyrimidine
CID 145409646
tetrakis(2,4,5,6,7,8-hexamethylquinazoline);2,4,6-trimethyl-1,3,5-triazine
CID 159228975
hexakis(2,4,5,6,7,8-hexamethylquinazoline);2,4,6-trimethyl-1,3,5-triazine
CID 159474049
1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine
CID 167657431
2-chloro-4,5,6-trimethylpyrimidine
CID 12501987
5-iodo-2,4,6-trimethylpyrimidine
CID 10911871

Frequently Asked Questions

What is the IUPAC name of tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)?
The IUPAC name of tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine) (CID 157180275) is tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine).
What is the SMILES notation for tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)?
The canonical SMILES for tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine) 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.
What is the InChIKey of tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)?
The InChIKey is AOMLQAAIGBEQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15N.3C8H12N2/c3*1-6-7(2)9(4)11-10(5)8(6)3;3*1-5-6(2)9-8(4)10-7(5)3/h3*1-5H3;3*1-4H3.
What are the key properties of tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine)?
tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine) has a molecular weight of 856.30 g/mol, XLogP of 13.00, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,4,5,6-pentamethylpyridine);tris(2,4,5,6-tetramethylpyrimidine) is sourced from PubChem (CID 157180275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).