bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane

C43H68F3N — CID 161373964

IUPACbis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane
SMILESCC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(F)(F)F
InChIInChI=1S/2C14H22.C13H21N.C2H3F3/c2*1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-2(3,4)5/h2*7-10H,1-6H3;7-9H,1-6H3;1H3
InChIKeyVQVISBKLKDBBPJ-UHFFFAOYSA-N
MW656.02 g/mol
LogP13.81
Rot. Bonds

About bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane

bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane (PubChem CID 161373964) has the molecular formula C43H68F3N and a molecular weight of 656.02 g/mol. Its IUPAC name is bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane.

Molecular Properties

Compound Namebis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane
PubChem CID161373964
Molecular FormulaC43H68F3N
Molecular Weight656.02 g/mol
Exact Mass655.53
IUPAC Namebis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane
SMILESCC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(F)(F)F
InChIInChI=1S/2C14H22.C13H21N.C2H3F3/c2*1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-2(3,4)5/h2*7-10H,1-6H3;7-9H,1-6H3;1H3
InChIKeyVQVISBKLKDBBPJ-UHFFFAOYSA-N
XLogP13.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.02
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
CID 158272482
3,4-ditert-butylpyridine
CID 13244751
CID 175472927
CID 175472927
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
3-tert-butyl-4-propan-2-ylpyridine
CID 59734411
4-bromo-3-(1,1-difluoroethyl)pyridine
CID 131700018
(2-tert-butylphenyl)-(3-fluoro-4-pyridinyl)methanamine
CID 105038455
1-tert-butyl-2-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326641
4-(trifluoromethyl)pyridin-3-ol
CID 25210497
(2-tert-butylphenyl)-(4-methyl-3-pyridinyl)methanol
CID 115817782
2-methyl-2-[3-(trifluoromethyl)-4-pyridinyl]propanoic acid
CID 115008846
3-hydroxy-3-[4-(trifluoromethyl)-3-pyridinyl]butanal
CID 102707382

Frequently Asked Questions

What is the IUPAC name of bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane?
The IUPAC name of bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane (CID 161373964) is bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane.
What is the SMILES notation for bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane?
The canonical SMILES for bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane is CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.CC(F)(F)F.
What is the InChIKey of bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane?
The InChIKey is VQVISBKLKDBBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22.C13H21N.C2H3F3/c2*1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6;1-2(3,4)5/h2*7-10H,1-6H3;7-9H,1-6H3;1H3.
What are the key properties of bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane?
bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane has a molecular weight of 656.02 g/mol, XLogP of 13.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane is sourced from PubChem (CID 161373964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).