bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)

C70H80 — CID 161343592

IUPACbis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)
SMILESCc1cc(C)c2ccccc2c1C.Cc1cc(C)c2ccccc2c1C.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc2c(C)c(C)ccc2c1.Cc1ccc2c(C)c(C)ccc2c1
InChIInChI=1S/4C13H14.2C9H12/c2*1-9-4-7-13-11(3)10(2)5-6-12(13)8-9;2*1-9-8-10(2)12-6-4-5-7-13(12)11(9)3;2*1-7-4-5-8(2)9(3)6-7/h4*4-8H,1-3H3;2*4-6H,1-3H3
InChIKeyVMZRSOKQWLPIDO-UHFFFAOYSA-N
MW921.41 g/mol
LogP20.28
Rot. Bonds

About bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)

bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene) (PubChem CID 161343592) has the molecular formula C70H80 and a molecular weight of 921.41 g/mol. Its IUPAC name is bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene).

Molecular Properties

Compound Namebis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)
PubChem CID161343592
Molecular FormulaC70H80
Molecular Weight921.41 g/mol
Exact Mass920.63
IUPAC Namebis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)
SMILESCc1cc(C)c2ccccc2c1C.Cc1cc(C)c2ccccc2c1C.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc2c(C)c(C)ccc2c1.Cc1ccc2c(C)c(C)ccc2c1
InChIInChI=1S/4C13H14.2C9H12/c2*1-9-4-7-13-11(3)10(2)5-6-12(13)8-9;2*1-9-8-10(2)12-6-4-5-7-13(12)11(9)3;2*1-7-4-5-8(2)9(3)6-7/h4*4-8H,1-3H3;2*4-6H,1-3H3
InChIKeyVMZRSOKQWLPIDO-UHFFFAOYSA-N
XLogP20.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.41
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);1,2,5,6-tetramethylnaphthalene;bis(1,2,4-trimethylbenzene);bis(1,2,6-trimethylnaphthalene)
CID 158674501
1,2-dimethylnaphthalene;1,3-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;2,3-dimethylnaphthalene;2,7-dimethylnaphthalene
CID 157418786
1,2,4,6-tetramethylnaphthalene
CID 54387778
1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenyl)benzene;1,2,4,5-tetramethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161126825
1,2-dimethyl-6-(3-methylphenyl)naphthalene
CID 58239617
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158627561
1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;ethane;1,2-xylene
CID 161084125
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
9-methylanthracene;2-methylnaphthalene
CID 159699144
1,2-dimethylnaphthalene;2,3-dimethylnaphthalene;ethane;methane;1,2-xylene
CID 158113046
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 162072402

Frequently Asked Questions

What is the IUPAC name of bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)?
The IUPAC name of bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene) (CID 161343592) is bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene).
What is the SMILES notation for bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)?
The canonical SMILES for bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene) is Cc1cc(C)c2ccccc2c1C.Cc1cc(C)c2ccccc2c1C.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc2c(C)c(C)ccc2c1.Cc1ccc2c(C)c(C)ccc2c1.
What is the InChIKey of bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)?
The InChIKey is VMZRSOKQWLPIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H14.2C9H12/c2*1-9-4-7-13-11(3)10(2)5-6-12(13)8-9;2*1-9-8-10(2)12-6-4-5-7-13(12)11(9)3;2*1-7-4-5-8(2)9(3)6-7/h4*4-8H,1-3H3;2*4-6H,1-3H3.
What are the key properties of bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene)?
bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene) has a molecular weight of 921.41 g/mol, XLogP of 20.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,4-trimethylbenzene);bis(1,2,4-trimethylnaphthalene);bis(1,2,6-trimethylnaphthalene) is sourced from PubChem (CID 161343592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).