1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane

C45H74 — CID 167594424

IUPAC1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane
SMILESCC12C3C4C1C1C2C3C41C.CC12CC(C)(C1)C2.CC12CCC(C)(C1)C2.CC12CCC(C)(CC1)CC2.CC12CCC(C)(CC1)CC2
InChIInChI=1S/C10H12.2C10H18.C8H14.C7H12/c1-9-3-6-4(9)8-5(9)7(3)10(6,8)2;2*1-9-3-6-10(2,7-4-9)8-5-9;1-7-3-4-8(2,5-7)6-7;1-6-3-7(2,4-6)5-6/h3-8H,1-2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyIVZYIKUMGAIJCF-UHFFFAOYSA-N
MW615.09 g/mol
LogP13.28
Rot. Bonds

About 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane

1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane (PubChem CID 167594424) has the molecular formula C45H74 and a molecular weight of 615.09 g/mol. Its IUPAC name is 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane.

Molecular Properties

Compound Name1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane
PubChem CID167594424
Molecular FormulaC45H74
Molecular Weight615.09 g/mol
Exact Mass614.58
IUPAC Name1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane
SMILESCC12C3C4C1C1C2C3C41C.CC12CC(C)(C1)C2.CC12CCC(C)(C1)C2.CC12CCC(C)(CC1)CC2.CC12CCC(C)(CC1)CC2
InChIInChI=1S/C10H12.2C10H18.C8H14.C7H12/c1-9-3-6-4(9)8-5(9)7(3)10(6,8)2;2*1-9-3-6-10(2,7-4-9)8-5-9;1-7-3-4-8(2,5-7)6-7;1-6-3-7(2,4-6)5-6/h3-8H,1-2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3
InChIKeyIVZYIKUMGAIJCF-UHFFFAOYSA-N
XLogP13.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane with MolForge

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Related Compounds

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5,7-dimethyltetracyclo[3.3.1.13,7.01,3]decane
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3-methylbicyclo[1.1.1]pentan-1-amine;hydrochloride
CID 86010396
1-fluoro-3,5,7-trimethyladamantane
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azanium 3,5,7-trimethyladamantan-1-olate
CID 142767808
4,7,9,12-tetramethyltetracyclo[7.3.1.14,12.02,7]tetradecane
CID 91570284
1-methylcubane
CID 13245707
1-methyltricyclo[2.1.0.02,5]pentane
CID 86129037
3-ethenyl-1,6-dimethylbicyclo[4.2.1]nonane
CID 163966943
(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine
CID 78333432
(1R,2R,4S)-1,2,4-trimethylbicyclo[2.2.1]heptane
CID 140839293

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane?
The IUPAC name of 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane (CID 167594424) is 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane.
What is the SMILES notation for 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane?
The canonical SMILES for 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane is CC12C3C4C1C1C2C3C41C.CC12CC(C)(C1)C2.CC12CCC(C)(C1)C2.CC12CCC(C)(CC1)CC2.CC12CCC(C)(CC1)CC2.
What is the InChIKey of 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane?
The InChIKey is IVZYIKUMGAIJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C10H18.C8H14.C7H12/c1-9-3-6-4(9)8-5(9)7(3)10(6,8)2;2*1-9-3-6-10(2,7-4-9)8-5-9;1-7-3-4-8(2,5-7)6-7;1-6-3-7(2,4-6)5-6/h3-8H,1-2H3;2*3-8H2,1-2H3;3-6H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane?
1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane has a molecular weight of 615.09 g/mol, XLogP of 13.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylbicyclo[2.1.1]hexane;bis(1,4-dimethylbicyclo[2.2.2]octane);1,3-dimethylbicyclo[1.1.1]pentane;1,4-dimethylcubane is sourced from PubChem (CID 167594424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).