bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane

C46H75F3N2 — CID 158321233

IUPACbis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane
SMILESCC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(F)(F)F
InChIInChI=1S/2C10H14.2C9H13N.C2H3F3.3C2H6/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8-6-4-5-7-10-8;1-2(3,4)5;3*1-2/h2*4-8H,1-3H3;2*4-7H,1-3H3;1H3;3*1-2H3
InChIKeyGOWKJSBGHKBQJM-UHFFFAOYSA-N
MW713.11 g/mol
LogP15.37
Rot. Bonds

About bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane

bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane (PubChem CID 158321233) has the molecular formula C46H75F3N2 and a molecular weight of 713.11 g/mol. Its IUPAC name is bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane.

Molecular Properties

Compound Namebis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane
PubChem CID158321233
Molecular FormulaC46H75F3N2
Molecular Weight713.11 g/mol
Exact Mass712.59
IUPAC Namebis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane
SMILESCC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(F)(F)F
InChIInChI=1S/2C10H14.2C9H13N.C2H3F3.3C2H6/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8-6-4-5-7-10-8;1-2(3,4)5;3*1-2/h2*4-8H,1-3H3;2*4-7H,1-3H3;1H3;3*1-2H3
InChIKeyGOWKJSBGHKBQJM-UHFFFAOYSA-N
XLogP15.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.11
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
CID 159945817
2-tert-butylpyridine;ethane;methane
CID 143332153
tert-butylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-2,3,4,5,6-pentafluorobenzene;2-tert-butylpyridine;1-tert-butyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 165029074
2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;tris(2,2-dimethylpropane)
CID 159293267
(1S)-2,2,2-trifluoro-1-phenyl-1-pyridin-2-ylethanol
CID 7018024
tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane
CID 164964212
acetic acid;2-(1,1-difluoroethyl)pyridine
CID 174788262
tert-butylbenzene;1-tert-butylbicyclo[1.1.1]pentane;2-tert-butylpyridine;3-tert-butylpyridine
CID 157069723
tert-butylbenzene;chloromethane;ethane
CID 91149652
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
2-(2-chloro-1,1,1-trifluoropropan-2-yl)pyridine
CID 146396997
fluoro(pyridin-2-yl)methanediamine
CID 67406744

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane?
The IUPAC name of bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane (CID 158321233) is bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane.
What is the SMILES notation for bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane?
The canonical SMILES for bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane is CC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(F)(F)F.
What is the InChIKey of bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane?
The InChIKey is GOWKJSBGHKBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.2C9H13N.C2H3F3.3C2H6/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8-6-4-5-7-10-8;1-2(3,4)5;3*1-2/h2*4-8H,1-3H3;2*4-7H,1-3H3;1H3;3*1-2H3.
What are the key properties of bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane?
bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane has a molecular weight of 713.11 g/mol, XLogP of 15.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);bis(2-tert-butylpyridine);ethane;1,1,1-trifluoroethane is sourced from PubChem (CID 158321233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).