ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)

C50H68 — CID 159318661

IUPACethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
SMILESCC.CC.CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/2C13H12.2C8H10.4C2H6/c2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-7-3-5-8(2)6-4-7;4*1-2/h2*2-10H,1H3;2*3-6H,1-2H3;4*1-2H3
InChIKeyLDLYAEBMPZBOKD-UHFFFAOYSA-N
MW669.09 g/mol
LogP16.04
Rot. Bonds2

About ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)

ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene) (PubChem CID 159318661) has the molecular formula C50H68 and a molecular weight of 669.09 g/mol. Its IUPAC name is ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene).

Molecular Properties

Compound Nameethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
PubChem CID159318661
Molecular FormulaC50H68
Molecular Weight669.09 g/mol
Exact Mass668.53
IUPAC Nameethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
SMILESCC.CC.CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1
InChIInChI=1S/2C13H12.2C8H10.4C2H6/c2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-7-3-5-8(2)6-4-7;4*1-2/h2*2-10H,1H3;2*3-6H,1-2H3;4*1-2H3
InChIKeyLDLYAEBMPZBOKD-UHFFFAOYSA-N
XLogP16.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560
1,1'-biphenyl;toluene
CID 18366440
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
dimethylphosphane;1-methyl-4-phenylbenzene
CID 143300886
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
buta-1,3-diene;ethane;1-methyl-4-phenylbenzene
CID 143599647
benzene;1,1'-biphenyl;ethane
CID 158550617

Frequently Asked Questions

What is the IUPAC name of ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)?
The IUPAC name of ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene) (CID 159318661) is ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene).
What is the SMILES notation for ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)?
The canonical SMILES for ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene) is CC.CC.CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)?
The InChIKey is LDLYAEBMPZBOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12.2C8H10.4C2H6/c2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;2*1-7-3-5-8(2)6-4-7;4*1-2/h2*2-10H,1H3;2*3-6H,1-2H3;4*1-2H3.
What are the key properties of ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)?
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene) has a molecular weight of 669.09 g/mol, XLogP of 16.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene) is sourced from PubChem (CID 159318661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).