1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine

C44H47N — CID 158538111

IUPAC1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine
SMILESCc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1C.Cc1cccc(C)n1
InChIInChI=1S/C20H18.C17H20.C7H9N/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;1-12-5-7-16(9-14(12)3)11-17-8-6-13(2)15(4)10-17;1-6-4-3-5-7(2)8-6/h3-14H,1-2H3;5-10H,11H2,1-4H3;3-5H,1-2H3
InChIKeyHOENTRKZTGYGNK-UHFFFAOYSA-N
MW589.87 g/mol
LogP11.85
Rot. Bonds4

About 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine

1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine (PubChem CID 158538111) has the molecular formula C44H47N and a molecular weight of 589.87 g/mol. Its IUPAC name is 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine.

Molecular Properties

Compound Name1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine
PubChem CID158538111
Molecular FormulaC44H47N
Molecular Weight589.87 g/mol
Exact Mass589.37
IUPAC Name1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine
SMILESCc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1C.Cc1cccc(C)n1
InChIInChI=1S/C20H18.C17H20.C7H9N/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;1-12-5-7-16(9-14(12)3)11-17-8-6-13(2)15(4)10-17;1-6-4-3-5-7(2)8-6/h3-14H,1-2H3;5-10H,11H2,1-4H3;3-5H,1-2H3
InChIKeyHOENTRKZTGYGNK-UHFFFAOYSA-N
XLogP11.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.87
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine?
The IUPAC name of 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine (CID 158538111) is 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine.
What is the SMILES notation for 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine?
The canonical SMILES for 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine is Cc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1C.Cc1cccc(C)n1.
What is the InChIKey of 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine?
The InChIKey is HOENTRKZTGYGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C17H20.C7H9N/c1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;1-12-5-7-16(9-14(12)3)11-17-8-6-13(2)15(4)10-17;1-6-4-3-5-7(2)8-6/h3-14H,1-2H3;5-10H,11H2,1-4H3;3-5H,1-2H3.
What are the key properties of 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine?
1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine has a molecular weight of 589.87 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-methylphenyl)benzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;2,6-dimethylpyridine is sourced from PubChem (CID 158538111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).