benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine

C41H65N7 — CID 161236964

IUPACbenzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)n1.Cc1ccc(C)c(C)n1.Cc1nc(C)nc(C)n1.c1ccccc1
InChIInChI=1S/2C8H11N.C7H10N2.C6H9N3.C6H6.3C2H6/c1-6-4-7(2)9-8(3)5-6;1-6-4-5-7(2)9-8(6)3;1-5-4-6(2)9-7(3)8-5;1-4-7-5(2)9-6(3)8-4;1-2-4-6-5-3-1;3*1-2/h2*4-5H,1-3H3;4H,1-3H3;1-3H3;1-6H;3*1-2H3
InChIKeyUZMQYZVJERPTJX-UHFFFAOYSA-N
MW656.02 g/mol
LogP10.98
Rot. Bonds

About benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine

benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine (PubChem CID 161236964) has the molecular formula C41H65N7 and a molecular weight of 656.02 g/mol. Its IUPAC name is benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine.

Molecular Properties

Compound Namebenzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
PubChem CID161236964
Molecular FormulaC41H65N7
Molecular Weight656.02 g/mol
Exact Mass655.53
IUPAC Namebenzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
SMILESCC.CC.CC.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)n1.Cc1ccc(C)c(C)n1.Cc1nc(C)nc(C)n1.c1ccccc1
InChIInChI=1S/2C8H11N.C7H10N2.C6H9N3.C6H6.3C2H6/c1-6-4-7(2)9-8(3)5-6;1-6-4-5-7(2)9-8(6)3;1-5-4-6(2)9-7(3)8-5;1-4-7-5(2)9-6(3)8-4;1-2-4-6-5-3-1;3*1-2/h2*4-5H,1-3H3;4H,1-3H3;1-3H3;1-6H;3*1-2H3
InChIKeyUZMQYZVJERPTJX-UHFFFAOYSA-N
XLogP10.98
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.02
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine?
The IUPAC name of benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine (CID 161236964) is benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine.
What is the SMILES notation for benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine?
The canonical SMILES for benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine is CC.CC.CC.Cc1cc(C)nc(C)c1.Cc1cc(C)nc(C)n1.Cc1ccc(C)c(C)n1.Cc1nc(C)nc(C)n1.c1ccccc1.
What is the InChIKey of benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine?
The InChIKey is UZMQYZVJERPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11N.C7H10N2.C6H9N3.C6H6.3C2H6/c1-6-4-7(2)9-8(3)5-6;1-6-4-5-7(2)9-8(6)3;1-5-4-6(2)9-7(3)8-5;1-4-7-5(2)9-6(3)8-4;1-2-4-6-5-3-1;3*1-2/h2*4-5H,1-3H3;4H,1-3H3;1-3H3;1-6H;3*1-2H3.
What are the key properties of benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine?
benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine has a molecular weight of 656.02 g/mol, XLogP of 10.98, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;2,3,6-trimethylpyridine;2,4,6-trimethylpyridine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine is sourced from PubChem (CID 161236964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).