toluene;bis(1,2-xylene)

C30H36 — CID 174594728

IUPACtoluene;bis(1,2-xylene)
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/2C8H10.2C7H8/c2*1-7-5-3-4-6-8(7)2;2*1-7-5-3-2-4-6-7/h2*3-6H,1-2H3;2*2-6H,1H3
InChIKeyZGHIAGWSFNWRDS-UHFFFAOYSA-N
MW396.62 g/mol
LogP8.60
Rot. Bonds

About toluene;bis(1,2-xylene)

toluene;bis(1,2-xylene) (PubChem CID 174594728) has the molecular formula C30H36 and a molecular weight of 396.62 g/mol. Its IUPAC name is toluene;bis(1,2-xylene).

Molecular Properties

Compound Nametoluene;bis(1,2-xylene)
PubChem CID174594728
Molecular FormulaC30H36
Molecular Weight396.62 g/mol
Exact Mass396.28
IUPAC Nametoluene;bis(1,2-xylene)
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/2C8H10.2C7H8/c2*1-7-5-3-4-6-8(7)2;2*1-7-5-3-2-4-6-7/h2*3-6H,1-2H3;2*2-6H,1H3
InChIKeyZGHIAGWSFNWRDS-UHFFFAOYSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze toluene;bis(1,2-xylene) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of toluene;bis(1,2-xylene)?
The IUPAC name of toluene;bis(1,2-xylene) (CID 174594728) is toluene;bis(1,2-xylene).
What is the SMILES notation for toluene;bis(1,2-xylene)?
The canonical SMILES for toluene;bis(1,2-xylene) is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C.
What is the InChIKey of toluene;bis(1,2-xylene)?
The InChIKey is ZGHIAGWSFNWRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.2C7H8/c2*1-7-5-3-4-6-8(7)2;2*1-7-5-3-2-4-6-7/h2*3-6H,1-2H3;2*2-6H,1H3.
What are the key properties of toluene;bis(1,2-xylene)?
toluene;bis(1,2-xylene) has a molecular weight of 396.62 g/mol, XLogP of 8.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for toluene;bis(1,2-xylene) is sourced from PubChem (CID 174594728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).