1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane

C83H152 — CID 165016027

IUPAC1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane
SMILESCC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccccc1.[2H]C(C)(C(C)(C)C)C(C)(C)C.[2H]C1(C(C)(C)C)CCCC1.[2H]C1(C(C)(C)C)CCCCC1.[2H]c1c([2H])c(C)c([2H])c(C(C)(C)C)c1[2H]
InChIInChI=1S/C14H24.C11H16.2C10H20.C10H14.C10H22.2C9H18/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-9-6-5-7-10(8-9)11(2,3)4;3*1-10(2,3)9-7-5-4-6-8-9;1-8(9(2,3)4)10(5,6)7;2*1-9(2,3)8-6-4-5-7-8/h10-12H,4-9H2,1-3H3;5-8H,1-4H3;2*9H,4-8H2,1-3H3;4-8H,1-3H3;8H,1-7H3;2*8H,4-7H2,1-3H3/i;5D,6D,7D,8D;9D;;;2*8D;
InChIKeyKKWAZCPATGVOHI-QBYXBYPWSA-N
MW1157.17 g/mol
LogP27.91
Rot. Bonds

About 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane

1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane (PubChem CID 165016027) has the molecular formula C83H152 and a molecular weight of 1157.17 g/mol. Its IUPAC name is 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane.

Molecular Properties

Compound Name1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane
PubChem CID165016027
Molecular FormulaC83H152
Molecular Weight1157.17 g/mol
Exact Mass1156.23
IUPAC Name1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane
SMILESCC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccccc1.[2H]C(C)(C(C)(C)C)C(C)(C)C.[2H]C1(C(C)(C)C)CCCC1.[2H]C1(C(C)(C)C)CCCCC1.[2H]c1c([2H])c(C)c([2H])c(C(C)(C)C)c1[2H]
InChIInChI=1S/C14H24.C11H16.2C10H20.C10H14.C10H22.2C9H18/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-9-6-5-7-10(8-9)11(2,3)4;3*1-10(2,3)9-7-5-4-6-8-9;1-8(9(2,3)4)10(5,6)7;2*1-9(2,3)8-6-4-5-7-8/h10-12H,4-9H2,1-3H3;5-8H,1-4H3;2*9H,4-8H2,1-3H3;4-8H,1-3H3;8H,1-7H3;2*8H,4-7H2,1-3H3/i;5D,6D,7D,8D;9D;;;2*8D;
InChIKeyKKWAZCPATGVOHI-QBYXBYPWSA-N
XLogP27.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.17
LogP ≤ 527.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane?
The IUPAC name of 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane (CID 165016027) is 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane.
What is the SMILES notation for 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane?
The canonical SMILES for 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane is CC(C)(C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)c1ccccc1.[2H]C(C)(C(C)(C)C)C(C)(C)C.[2H]C1(C(C)(C)C)CCCC1.[2H]C1(C(C)(C)C)CCCCC1.[2H]c1c([2H])c(C)c([2H])c(C(C)(C)C)c1[2H].
What is the InChIKey of 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane?
The InChIKey is KKWAZCPATGVOHI-QBYXBYPWSA-N. The full InChI is InChI=1S/C14H24.C11H16.2C10H20.C10H14.C10H22.2C9H18/c1-13(2,3)14-7-10-4-11(8-14)6-12(5-10)9-14;1-9-6-5-7-10(8-9)11(2,3)4;3*1-10(2,3)9-7-5-4-6-8-9;1-8(9(2,3)4)10(5,6)7;2*1-9(2,3)8-6-4-5-7-8/h10-12H,4-9H2,1-3H3;5-8H,1-4H3;2*9H,4-8H2,1-3H3;4-8H,1-3H3;8H,1-7H3;2*8H,4-7H2,1-3H3/i;5D,6D,7D,8D;9D;;;2*8D;.
What are the key properties of 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane?
1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane has a molecular weight of 1157.17 g/mol, XLogP of 27.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyladamantane;tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;1-tert-butyl-1-deuteriocyclohexane;1-tert-butyl-1-deuteriocyclopentane;1-tert-butyl-2,3,4,6-tetradeuterio-5-methylbenzene;3-deuterio-2,2,3,4,4-pentamethylpentane is sourced from PubChem (CID 165016027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).