bis(1-methyl-2-propan-2-ylbenzene);toluene

C41H52 — CID 162261210

IUPACbis(1-methyl-2-propan-2-ylbenzene);toluene
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/2C10H14.3C7H8/c2*1-8(2)10-7-5-4-6-9(10)3;3*1-7-5-3-2-4-6-7/h2*4-8H,1-3H3;3*2-6H,1H3
InChIKeyZZGVHGYCUGVHHY-UHFFFAOYSA-N
MW544.87 g/mol
LogP12.22
Rot. Bonds2

About bis(1-methyl-2-propan-2-ylbenzene);toluene

bis(1-methyl-2-propan-2-ylbenzene);toluene (PubChem CID 162261210) has the molecular formula C41H52 and a molecular weight of 544.87 g/mol. Its IUPAC name is bis(1-methyl-2-propan-2-ylbenzene);toluene.

Molecular Properties

Compound Namebis(1-methyl-2-propan-2-ylbenzene);toluene
PubChem CID162261210
Molecular FormulaC41H52
Molecular Weight544.87 g/mol
Exact Mass544.41
IUPAC Namebis(1-methyl-2-propan-2-ylbenzene);toluene
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/2C10H14.3C7H8/c2*1-8(2)10-7-5-4-6-9(10)3;3*1-7-5-3-2-4-6-7/h2*4-8H,1-3H3;3*2-6H,1H3
InChIKeyZZGVHGYCUGVHHY-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.87
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2-xylene
CID 159734300
isocyanic acid;1-methyl-2-propan-2-ylbenzene
CID 173083871
toluene;pentakis(1,2-xylene)
CID 173348315
toluene;bis(1,2-xylene)
CID 174594728
1-chloro-2-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene
CID 158048784
1-methyl-2-propan-2-ylbenzene;propylbenzene
CID 177038252
propan-2-ol;toluene;1,2-xylene
CID 175542650
cyclohexa-1,3-diene;1-methyl-2-propan-2-ylbenzene;ruthenium
CID 172716500
1-methyl-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylphenol
CID 159173733
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354
1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158669113
benzene;toluene
CID 158487474

Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-2-propan-2-ylbenzene);toluene?
The IUPAC name of bis(1-methyl-2-propan-2-ylbenzene);toluene (CID 162261210) is bis(1-methyl-2-propan-2-ylbenzene);toluene.
What is the SMILES notation for bis(1-methyl-2-propan-2-ylbenzene);toluene?
The canonical SMILES for bis(1-methyl-2-propan-2-ylbenzene);toluene is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.
What is the InChIKey of bis(1-methyl-2-propan-2-ylbenzene);toluene?
The InChIKey is ZZGVHGYCUGVHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.3C7H8/c2*1-8(2)10-7-5-4-6-9(10)3;3*1-7-5-3-2-4-6-7/h2*4-8H,1-3H3;3*2-6H,1H3.
What are the key properties of bis(1-methyl-2-propan-2-ylbenzene);toluene?
bis(1-methyl-2-propan-2-ylbenzene);toluene has a molecular weight of 544.87 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-2-propan-2-ylbenzene);toluene is sourced from PubChem (CID 162261210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).