bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane

C52H70F2 — CID 159084291

IUPACbis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane
SMILESC.C.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(F)c1.Cc1cc(C(C)(C)C)cc2ccccc12.Cc1cc(C(C)(C)C)cc2ccccc12
InChIInChI=1S/2C15H18.2C10H13F.2CH4/c2*1-11-9-13(15(2,3)4)10-12-7-5-6-8-14(11)12;2*1-10(2,3)8-5-4-6-9(11)7-8;;/h2*5-10H,1-4H3;2*4-7H,1-3H3;2*1H4
InChIKeyKBGAWRPEMHFRNU-UHFFFAOYSA-N
MW733.13 g/mol
LogP16.41
Rot. Bonds

About bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane

bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane (PubChem CID 159084291) has the molecular formula C52H70F2 and a molecular weight of 733.13 g/mol. Its IUPAC name is bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane.

Molecular Properties

Compound Namebis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane
PubChem CID159084291
Molecular FormulaC52H70F2
Molecular Weight733.13 g/mol
Exact Mass732.54
IUPAC Namebis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane
SMILESC.C.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(F)c1.Cc1cc(C(C)(C)C)cc2ccccc12.Cc1cc(C(C)(C)C)cc2ccccc12
InChIInChI=1S/2C15H18.2C10H13F.2CH4/c2*1-11-9-13(15(2,3)4)10-12-7-5-6-8-14(11)12;2*1-10(2,3)8-5-4-6-9(11)7-8;;/h2*5-10H,1-4H3;2*4-7H,1-3H3;2*1H4
InChIKeyKBGAWRPEMHFRNU-UHFFFAOYSA-N
XLogP16.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.13
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-tert-butyl-1-methylnaphthalene
CID 3019609
1-tert-butyl-3-(3-fluorophenyl)benzene
CID 59066475
1-(3-fluorophenyl)-1-(2-methylphenyl)propan-1-amine
CID 114872777
1-methyl-3-(4-methylnaphthalen-2-yl)naphthalene
CID 58049667
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
3-tert-butyl-N,N-dimethylnaphthalen-1-amine
CID 170263067
1-tert-butyl-3-[3-(3-tert-butylphenyl)phenyl]-5-fluorobenzene
CID 168802983
1-methyl-3-[(2-methylpropan-2-yl)oxy]naphthalene
CID 90312399
1-(4-fluoro-3-methylphenyl)-1-(3-fluorophenyl)ethanol
CID 62787951
ethane;methane;9-methylphenanthrene
CID 169171289
1,3-dimethylnaphthalene;ethane
CID 145447624

Frequently Asked Questions

What is the IUPAC name of bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane?
The IUPAC name of bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane (CID 159084291) is bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane.
What is the SMILES notation for bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane?
The canonical SMILES for bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane is C.C.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(F)c1.Cc1cc(C(C)(C)C)cc2ccccc12.Cc1cc(C(C)(C)C)cc2ccccc12.
What is the InChIKey of bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane?
The InChIKey is KBGAWRPEMHFRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18.2C10H13F.2CH4/c2*1-11-9-13(15(2,3)4)10-12-7-5-6-8-14(11)12;2*1-10(2,3)8-5-4-6-9(11)7-8;;/h2*5-10H,1-4H3;2*4-7H,1-3H3;2*1H4.
What are the key properties of bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane?
bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane has a molecular weight of 733.13 g/mol, XLogP of 16.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-tert-butyl-3-fluorobenzene);bis(3-tert-butyl-1-methylnaphthalene);methane is sourced from PubChem (CID 159084291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).