bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene

C42H56F2 — CID 159499603

IUPACbis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene
SMILESCC(C)c1ccc(-c2ccc(F)cc2F)cc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C
InChIInChI=1S/C18H20F2.2C12H18/c1-11(2)15-7-5-13(9-17(15)12(3)4)16-8-6-14(19)10-18(16)20;2*1-9(2)11-7-5-6-8-12(11)10(3)4/h5-12H,1-4H3;2*5-10H,1-4H3
InChIKeyLZFFAHRJDRIQLX-UHFFFAOYSA-N
MW598.91 g/mol
LogP13.75
Rot. Bonds7

About bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene

bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene (PubChem CID 159499603) has the molecular formula C42H56F2 and a molecular weight of 598.91 g/mol. Its IUPAC name is bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene.

Molecular Properties

Compound Namebis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene
PubChem CID159499603
Molecular FormulaC42H56F2
Molecular Weight598.91 g/mol
Exact Mass598.44
IUPAC Namebis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene
SMILESCC(C)c1ccc(-c2ccc(F)cc2F)cc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C
InChIInChI=1S/C18H20F2.2C12H18/c1-11(2)15-7-5-13(9-17(15)12(3)4)16-8-6-14(19)10-18(16)20;2*1-9(2)11-7-5-6-8-12(11)10(3)4/h5-12H,1-4H3;2*5-10H,1-4H3
InChIKeyLZFFAHRJDRIQLX-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2,4-difluorophenyl)naphthalene
CID 57155988
2-(2,4-difluorophenyl)-3-propan-2-ylpyridine
CID 58439278
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CID 22482376
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
1-[4-(1-bromoethyl)phenyl]-2,4-difluorobenzene
CID 21322621
1-[2-chloro-4-(2,4-difluorophenyl)phenyl]-N-ethylethanamine
CID 82783500
1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
CID 158080182
2,4-difluoro-1-(2-propan-2-ylphenoxy)benzene
CID 54486908
1-[3-(2,4-difluorophenyl)phenyl]-N-methylethanamine
CID 61034414
magnesium;2,4-difluoro-1-(4-propan-2-ylphenyl)benzene;bromide
CID 88795663
N-[1-[2-chloro-4-(2,4-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772125
2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene
CID 58278987

Frequently Asked Questions

What is the IUPAC name of bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene?
The IUPAC name of bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene (CID 159499603) is bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene.
What is the SMILES notation for bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene?
The canonical SMILES for bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene is CC(C)c1ccc(-c2ccc(F)cc2F)cc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.
What is the InChIKey of bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene?
The InChIKey is LZFFAHRJDRIQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2.2C12H18/c1-11(2)15-7-5-13(9-17(15)12(3)4)16-8-6-14(19)10-18(16)20;2*1-9(2)11-7-5-6-8-12(11)10(3)4/h5-12H,1-4H3;2*5-10H,1-4H3.
What are the key properties of bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene?
bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene has a molecular weight of 598.91 g/mol, XLogP of 13.75, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-di(propan-2-yl)benzene);1-[3,4-di(propan-2-yl)phenyl]-2,4-difluorobenzene is sourced from PubChem (CID 159499603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).