bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane

C41H70 — CID 158906766

IUPACbis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
SMILESCC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3CC(C)(C1)CC(C)(C3)C2
InChIInChI=1S/2C14H24.C13H22/c2*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h2*5-10H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyJGDILFKJNSJDMW-UHFFFAOYSA-N
MW563.01 g/mol
LogP12.79
Rot. Bonds

About bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane

bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane (PubChem CID 158906766) has the molecular formula C41H70 and a molecular weight of 563.01 g/mol. Its IUPAC name is bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane.

Molecular Properties

Compound Namebis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
PubChem CID158906766
Molecular FormulaC41H70
Molecular Weight563.01 g/mol
Exact Mass562.55
IUPAC Namebis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
SMILESCC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3CC(C)(C1)CC(C)(C3)C2
InChIInChI=1S/2C14H24.C13H22/c2*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h2*5-10H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyJGDILFKJNSJDMW-UHFFFAOYSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane?
The IUPAC name of bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane (CID 158906766) is bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane.
What is the SMILES notation for bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane?
The canonical SMILES for bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane is CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3(C)CC(C)(C1)CC(C)(C2)C3.CC12CC3CC(C)(C1)CC(C)(C3)C2.
What is the InChIKey of bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane?
The InChIKey is JGDILFKJNSJDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H24.C13H22/c2*1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12;1-11-4-10-5-12(2,7-11)9-13(3,6-10)8-11/h2*5-10H2,1-4H3;10H,4-9H2,1-3H3.
What are the key properties of bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane?
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane has a molecular weight of 563.01 g/mol, XLogP of 12.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane is sourced from PubChem (CID 158906766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).