2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane

C84H140 — CID 159483742

IUPAC2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane
SMILESC.C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.[2H]C([2H])(C(CC)CCC)C(C)(C)C.[2H]C1(C(C)(C)C)C2CC3CC(C2)CC1C3.[2H]c1c([2H])c(C)c([2H])c(C(C)(C)C)c1[2H]
InChIInChI=1S/C14H24.2C12H18.3C11H16.C11H24.2CH4/c1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;2*1-9-7-6-8-10(2)11(9)12(3,4)5;1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;1-6-8-10(7-2)9-11(3,4)5;;/h9-13H,4-8H2,1-3H3;2*6-8H,1-5H3;3*5-8H,1-4H3;10H,6-9H2,1-5H3;2*1H4/i13D;;;5D,6D,7D,8D;;;9D2;;
InChIKeyLXICDGFAKJWTTR-VZRJFCFISA-N
MW1157.09 g/mol
LogP26.71
Rot. Bonds4

About 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane

2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane (PubChem CID 159483742) has the molecular formula C84H140 and a molecular weight of 1157.09 g/mol. Its IUPAC name is 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane.

Molecular Properties

Compound Name2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane
PubChem CID159483742
Molecular FormulaC84H140
Molecular Weight1157.09 g/mol
Exact Mass1156.14
IUPAC Name2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane
SMILESC.C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.[2H]C([2H])(C(CC)CCC)C(C)(C)C.[2H]C1(C(C)(C)C)C2CC3CC(C2)CC1C3.[2H]c1c([2H])c(C)c([2H])c(C(C)(C)C)c1[2H]
InChIInChI=1S/C14H24.2C12H18.3C11H16.C11H24.2CH4/c1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;2*1-9-7-6-8-10(2)11(9)12(3,4)5;1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;1-6-8-10(7-2)9-11(3,4)5;;/h9-13H,4-8H2,1-3H3;2*6-8H,1-5H3;3*5-8H,1-4H3;10H,6-9H2,1-5H3;2*1H4/i13D;;;5D,6D,7D,8D;;;9D2;;
InChIKeyLXICDGFAKJWTTR-VZRJFCFISA-N
XLogP26.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.09
LogP ≤ 526.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane?
The IUPAC name of 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane (CID 159483742) is 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane.
What is the SMILES notation for 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane?
The canonical SMILES for 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane is C.C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.[2H]C([2H])(C(CC)CCC)C(C)(C)C.[2H]C1(C(C)(C)C)C2CC3CC(C2)CC1C3.[2H]c1c([2H])c(C)c([2H])c(C(C)(C)C)c1[2H].
What is the InChIKey of 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane?
The InChIKey is LXICDGFAKJWTTR-VZRJFCFISA-N. The full InChI is InChI=1S/C14H24.2C12H18.3C11H16.C11H24.2CH4/c1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;2*1-9-7-6-8-10(2)11(9)12(3,4)5;1-9-6-5-7-10(8-9)11(2,3)4;2*1-9-7-5-6-8-10(9)11(2,3)4;1-6-8-10(7-2)9-11(3,4)5;;/h9-13H,4-8H2,1-3H3;2*6-8H,1-5H3;3*5-8H,1-4H3;10H,6-9H2,1-5H3;2*1H4/i13D;;;5D,6D,7D,8D;;;9D2;;.
What are the key properties of 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane?
2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane has a molecular weight of 1157.09 g/mol, XLogP of 26.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-deuterioadamantane;bis(2-tert-butyl-1,3-dimethylbenzene);bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3,3-dideuterio-4-ethyl-2,2-dimethylheptane;methane is sourced from PubChem (CID 159483742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).