1-tert-butyl-2-cuban-1-ylcubane

C20H22 — CID 14197532

IUPAC1-tert-butyl-2-cuban-1-ylcubane
SMILESCC(C)(C)C12C3C4C5C3C1(C13C6C7C8C6C1C8C73)C5C42
InChIInChI=1S/C20H22/c1-17(2,3)19-13-8-9-15(13)20(19,16(9)14(8)19)18-10-5-4-6(10)12(18)7(4)11(5)18/h4-16H,1-3H3
InChIKeyHXTWLZPQVYJUBO-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.14
Rot. Bonds1

About 1-tert-butyl-2-cuban-1-ylcubane

1-tert-butyl-2-cuban-1-ylcubane (PubChem CID 14197532) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-tert-butyl-2-cuban-1-ylcubane.

Molecular Properties

Compound Name1-tert-butyl-2-cuban-1-ylcubane
PubChem CID14197532
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name1-tert-butyl-2-cuban-1-ylcubane
SMILESCC(C)(C)C12C3C4C5C3C1(C13C6C7C8C6C1C8C73)C5C42
InChIInChI=1S/C20H22/c1-17(2,3)19-13-8-9-15(13)20(19,16(9)14(8)19)18-10-5-4-6(10)12(18)7(4)11(5)18/h4-16H,1-3H3
InChIKeyHXTWLZPQVYJUBO-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-cuban-1-ylcubane?
The IUPAC name of 1-tert-butyl-2-cuban-1-ylcubane (CID 14197532) is 1-tert-butyl-2-cuban-1-ylcubane.
What is the SMILES notation for 1-tert-butyl-2-cuban-1-ylcubane?
The canonical SMILES for 1-tert-butyl-2-cuban-1-ylcubane is CC(C)(C)C12C3C4C5C3C1(C13C6C7C8C6C1C8C73)C5C42.
What is the InChIKey of 1-tert-butyl-2-cuban-1-ylcubane?
The InChIKey is HXTWLZPQVYJUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22/c1-17(2,3)19-13-8-9-15(13)20(19,16(9)14(8)19)18-10-5-4-6(10)12(18)7(4)11(5)18/h4-16H,1-3H3.
What are the key properties of 1-tert-butyl-2-cuban-1-ylcubane?
1-tert-butyl-2-cuban-1-ylcubane has a molecular weight of 262.40 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-cuban-1-ylcubane is sourced from PubChem (CID 14197532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).