1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane

C31H54 — CID 159929613

IUPAC1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane
SMILESC.C.Cc1c(C)c(C(C)(C)C)c(C)c(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30.C11H16.2CH4/c1-11-12(2)16(18(8,9)10)14(4)13(3)15(11)17(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;;/h1-10H3;5-8H,1-4H3;2*1H4
InChIKeyNZLVCFZLCSCSNH-UHFFFAOYSA-N
MW426.77 g/mol
LogP10.08
Rot. Bonds

About 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane

1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane (PubChem CID 159929613) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane
PubChem CID159929613
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Name1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane
SMILESC.C.Cc1c(C)c(C(C)(C)C)c(C)c(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30.C11H16.2CH4/c1-11-12(2)16(18(8,9)10)14(4)13(3)15(11)17(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;;/h1-10H3;5-8H,1-4H3;2*1H4
InChIKeyNZLVCFZLCSCSNH-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-tert-butyl-4-methylbenzene
CID 163486601
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-tert-butyl-4-methylbenzene;dibromozinc
CID 174651577
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
1-[2,3-bis(4-methylphenyl)cyclopropyl]-4-tert-butylbenzene
CID 123709825
methane;pentakis(1,4-xylene)
CID 160760083
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
benzenethiol;1-tert-butyl-4-methylbenzene
CID 158168635
1-tert-butyl-4-methylbenzene;methyl-(4-methylphenyl)-oxoazanium
CID 162205446
1-tert-butyl-4-methylbenzene;2-tert-butyl-6-methylnaphthalene
CID 159784844
ethane;methane;tris(1-methyl-4-(2,3,3-trimethylbutan-2-yl)benzene);2-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2-sulfanylpropan-2-yl)phenyl]phenyl]propane-2-thiol
CID 158127753

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane (CID 159929613) is 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane is C.C.Cc1c(C)c(C(C)(C)C)c(C)c(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane?
The InChIKey is NZLVCFZLCSCSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.C11H16.2CH4/c1-11-12(2)16(18(8,9)10)14(4)13(3)15(11)17(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;;/h1-10H3;5-8H,1-4H3;2*1H4.
What are the key properties of 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane?
1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane has a molecular weight of 426.77 g/mol, XLogP of 10.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1,4-ditert-butyl-2,3,5,6-tetramethylbenzene;methane is sourced from PubChem (CID 159929613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).