tris(tert-butylbenzene);ethane;toluene

C48H70 — CID 158234120

IUPACtris(tert-butylbenzene);ethane;toluene
SMILESCC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C10H14.2C7H8.2C2H6/c3*1-10(2,3)9-7-5-4-6-8-9;2*1-7-5-3-2-4-6-7;2*1-2/h3*4-8H,1-3H3;2*2-6H,1H3;2*1-2H3
InChIKeyGETCXRSTGXOROL-UHFFFAOYSA-N
MW647.09 g/mol
LogP14.99
Rot. Bonds

About tris(tert-butylbenzene);ethane;toluene

tris(tert-butylbenzene);ethane;toluene (PubChem CID 158234120) has the molecular formula C48H70 and a molecular weight of 647.09 g/mol. Its IUPAC name is tris(tert-butylbenzene);ethane;toluene.

Molecular Properties

Compound Nametris(tert-butylbenzene);ethane;toluene
PubChem CID158234120
Molecular FormulaC48H70
Molecular Weight647.09 g/mol
Exact Mass646.55
IUPAC Nametris(tert-butylbenzene);ethane;toluene
SMILESCC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C10H14.2C7H8.2C2H6/c3*1-10(2,3)9-7-5-4-6-8-9;2*1-7-5-3-2-4-6-7;2*1-2/h3*4-8H,1-3H3;2*2-6H,1H3;2*1-2H3
InChIKeyGETCXRSTGXOROL-UHFFFAOYSA-N
XLogP14.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tert-butylbenzene;chloromethane;ethane
CID 91149652
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
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tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
CID 171375456
CID 171375456
ethane;toluene
CID 91350799
benzene;ethane;toluene
CID 158929596
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;molecular nitrogen
CID 146464751
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
ethane;toluene;trifluoromethylbenzene
CID 161105309
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129

Frequently Asked Questions

What is the IUPAC name of tris(tert-butylbenzene);ethane;toluene?
The IUPAC name of tris(tert-butylbenzene);ethane;toluene (CID 158234120) is tris(tert-butylbenzene);ethane;toluene.
What is the SMILES notation for tris(tert-butylbenzene);ethane;toluene?
The canonical SMILES for tris(tert-butylbenzene);ethane;toluene is CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of tris(tert-butylbenzene);ethane;toluene?
The InChIKey is GETCXRSTGXOROL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14.2C7H8.2C2H6/c3*1-10(2,3)9-7-5-4-6-8-9;2*1-7-5-3-2-4-6-7;2*1-2/h3*4-8H,1-3H3;2*2-6H,1H3;2*1-2H3.
What are the key properties of tris(tert-butylbenzene);ethane;toluene?
tris(tert-butylbenzene);ethane;toluene has a molecular weight of 647.09 g/mol, XLogP of 14.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butylbenzene);ethane;toluene is sourced from PubChem (CID 158234120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).