1-[bis(1-adamantyl)methyl]adamantane

C31H46 — CID 10093509

IUPAC1-[bis(1-adamantyl)methyl]adamantane
SMILESC1C2CC3CC1CC(C(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C31H46/c1-19-2-21-3-20(1)11-29(10-19,12-21)28(30-13-22-4-23(14-30)6-24(5-22)15-30)31-16-25-7-26(17-31)9-27(8-25)18-31/h19-28H,1-18H2
InChIKeyLHKNTZOZWJTPHX-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.25
Rot. Bonds3

About 1-[bis(1-adamantyl)methyl]adamantane

1-[bis(1-adamantyl)methyl]adamantane (PubChem CID 10093509) has the molecular formula C31H46 and a molecular weight of 418.71 g/mol. Its IUPAC name is 1-[bis(1-adamantyl)methyl]adamantane.

Molecular Properties

Compound Name1-[bis(1-adamantyl)methyl]adamantane
PubChem CID10093509
Molecular FormulaC31H46
Molecular Weight418.71 g/mol
Exact Mass418.36
IUPAC Name1-[bis(1-adamantyl)methyl]adamantane
SMILESC1C2CC3CC1CC(C(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3
InChIInChI=1S/C31H46/c1-19-2-21-3-20(1)11-29(10-19,12-21)28(30-13-22-4-23(14-30)6-24(5-22)15-30)31-16-25-7-26(17-31)9-27(8-25)18-31/h19-28H,1-18H2
InChIKeyLHKNTZOZWJTPHX-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-adamantyl)methyl]adamantane?
The IUPAC name of 1-[bis(1-adamantyl)methyl]adamantane (CID 10093509) is 1-[bis(1-adamantyl)methyl]adamantane.
What is the SMILES notation for 1-[bis(1-adamantyl)methyl]adamantane?
The canonical SMILES for 1-[bis(1-adamantyl)methyl]adamantane is C1C2CC3CC1CC(C(C14CC5CC(CC(C5)C1)C4)C14CC5CC(CC(C5)C1)C4)(C2)C3.
What is the InChIKey of 1-[bis(1-adamantyl)methyl]adamantane?
The InChIKey is LHKNTZOZWJTPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46/c1-19-2-21-3-20(1)11-29(10-19,12-21)28(30-13-22-4-23(14-30)6-24(5-22)15-30)31-16-25-7-26(17-31)9-27(8-25)18-31/h19-28H,1-18H2.
What are the key properties of 1-[bis(1-adamantyl)methyl]adamantane?
1-[bis(1-adamantyl)methyl]adamantane has a molecular weight of 418.71 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-adamantyl)methyl]adamantane is sourced from PubChem (CID 10093509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).