bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)

C79H94 — CID 159852907

IUPACbis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)
SMILESCc1cc(C)cc(-c2ccccc2)c1.Cc1cc(C)cc(-c2ccccc2)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1
InChIInChI=1S/2C14H14.3C9H12.3C8H10/c2*1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13;3*1-7-4-8(2)6-9(3)5-7;2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h2*3-10H,1-2H3;3*4-6H,1-3H3;3*3-6H,1-2H3
InChIKeyNQDYMAWRTKBHPU-UHFFFAOYSA-N
MW1043.62 g/mol
LogP22.69
Rot. Bonds2

About bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)

bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene) (PubChem CID 159852907) has the molecular formula C79H94 and a molecular weight of 1043.62 g/mol. Its IUPAC name is bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene).

Molecular Properties

Compound Namebis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)
PubChem CID159852907
Molecular FormulaC79H94
Molecular Weight1043.62 g/mol
Exact Mass1042.74
IUPAC Namebis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)
SMILESCc1cc(C)cc(-c2ccccc2)c1.Cc1cc(C)cc(-c2ccccc2)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1
InChIInChI=1S/2C14H14.3C9H12.3C8H10/c2*1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13;3*1-7-4-8(2)6-9(3)5-7;2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h2*3-10H,1-2H3;3*4-6H,1-3H3;3*3-6H,1-2H3
InChIKeyNQDYMAWRTKBHPU-UHFFFAOYSA-N
XLogP22.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.62
LogP ≤ 522.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-dimethyl-5-[3-[3-[3-(3-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylphenyl]benzene
CID 59552812
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
1,3-dimethyl-5-phenylbenzene;methane
CID 143325792
1,3-dimethyl-5-(3-phenylphenyl)benzene;sulfane
CID 174481520
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
ethane;1-methyl-3-phenylbenzene
CID 142040878
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)?
The IUPAC name of bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene) (CID 159852907) is bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene).
What is the SMILES notation for bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)?
The canonical SMILES for bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene) is Cc1cc(C)cc(-c2ccccc2)c1.Cc1cc(C)cc(-c2ccccc2)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1cc(C)cc(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.
What is the InChIKey of bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)?
The InChIKey is NQDYMAWRTKBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14.3C9H12.3C8H10/c2*1-11-8-12(2)10-14(9-11)13-6-4-3-5-7-13;3*1-7-4-8(2)6-9(3)5-7;2*1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h2*3-10H,1-2H3;3*4-6H,1-3H3;3*3-6H,1-2H3.
What are the key properties of bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)?
bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene) has a molecular weight of 1043.62 g/mol, XLogP of 22.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene) is sourced from PubChem (CID 159852907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).