1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane

C51H85N — CID 159449755

IUPAC1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane
SMILESC.C.C.CC(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C16H18.C14H22.C13H21N.C5H12.3CH4/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-5(2,3)4;;;/h4-12H,1-3H3;7-10H,1-6H3;7-9H,1-6H3;1-4H3;3*1H4
InChIKeyLTFKFOLLFPPPNP-UHFFFAOYSA-N
MW712.25 g/mol
LogP16.57
Rot. Bonds1

About 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane

1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane (PubChem CID 159449755) has the molecular formula C51H85N and a molecular weight of 712.25 g/mol. Its IUPAC name is 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane.

Molecular Properties

Compound Name1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane
PubChem CID159449755
Molecular FormulaC51H85N
Molecular Weight712.25 g/mol
Exact Mass711.67
IUPAC Name1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane
SMILESC.C.C.CC(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C16H18.C14H22.C13H21N.C5H12.3CH4/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-5(2,3)4;;;/h4-12H,1-3H3;7-10H,1-6H3;7-9H,1-6H3;1-4H3;3*1H4
InChIKeyLTFKFOLLFPPPNP-UHFFFAOYSA-N
XLogP16.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.25
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-ditert-butylpyridine;propane
CID 158805083
2-tert-butyl-5-(3-tert-butylphenyl)pyridine
CID 90148532
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1H-imidazole
CID 141144375
5-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]pyrimidine;ethane
CID 160558757
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
tris(1,1'-biphenyl);tert-butylbenzene;1-tert-butyl-4-methylbenzene;1,4-ditert-butylbenzene;pentakis(2,2-dimethylpropane);naphthalene;toluene;triphenylene
CID 157494784
3-tert-butyl-2H-pyrrole;2,5-ditert-butylpyridine;ethane;methane
CID 158846826
N-(4-tert-butylphenyl)-N-methyl-4-phenylaniline
CID 70891344

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane?
The IUPAC name of 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane (CID 159449755) is 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane.
What is the SMILES notation for 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane?
The canonical SMILES for 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane is C.C.C.CC(C)(C)C.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.
What is the InChIKey of 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane?
The InChIKey is LTFKFOLLFPPPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C14H22.C13H21N.C5H12.3CH4/c1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-5(2,3)4;;;/h4-12H,1-3H3;7-10H,1-6H3;7-9H,1-6H3;1-4H3;3*1H4.
What are the key properties of 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane?
1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane has a molecular weight of 712.25 g/mol, XLogP of 16.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-phenylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butylpyridine;2,2-dimethylpropane;methane is sourced from PubChem (CID 159449755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).