1,3-bis(3-ethyl-1-adamantyl)adamantane

C34H52 — CID 58695293

IUPAC1,3-bis(3-ethyl-1-adamantyl)adamantane
SMILESCCC12CC3CC(C1)CC(C14CC5CC(C1)CC(C16CC7CC(CC(CC)(C7)C1)C6)(C5)C4)(C3)C2
InChIInChI=1S/C34H52/c1-3-29-8-23-5-24(9-29)13-31(12-23,20-29)33-16-27-7-28(17-33)19-34(18-27,22-33)32-14-25-6-26(15-32)11-30(4-2,10-25)21-32/h23-28H,3-22H2,1-2H3
InChIKeyPRUAHZMBWFUJTB-UHFFFAOYSA-N
MW460.79 g/mol
LogP9.57
Rot. Bonds4

About 1,3-bis(3-ethyl-1-adamantyl)adamantane

1,3-bis(3-ethyl-1-adamantyl)adamantane (PubChem CID 58695293) has the molecular formula C34H52 and a molecular weight of 460.79 g/mol. Its IUPAC name is 1,3-bis(3-ethyl-1-adamantyl)adamantane.

Molecular Properties

Compound Name1,3-bis(3-ethyl-1-adamantyl)adamantane
PubChem CID58695293
Molecular FormulaC34H52
Molecular Weight460.79 g/mol
Exact Mass460.41
IUPAC Name1,3-bis(3-ethyl-1-adamantyl)adamantane
SMILESCCC12CC3CC(C1)CC(C14CC5CC(C1)CC(C16CC7CC(CC(CC)(C7)C1)C6)(C5)C4)(C3)C2
InChIInChI=1S/C34H52/c1-3-29-8-23-5-24(9-29)13-31(12-23,20-29)33-16-27-7-28(17-33)19-34(18-27,22-33)32-14-25-6-26(15-32)11-30(4-2,10-25)21-32/h23-28H,3-22H2,1-2H3
InChIKeyPRUAHZMBWFUJTB-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-ethyl-1-adamantyl)adamantane?
The IUPAC name of 1,3-bis(3-ethyl-1-adamantyl)adamantane (CID 58695293) is 1,3-bis(3-ethyl-1-adamantyl)adamantane.
What is the SMILES notation for 1,3-bis(3-ethyl-1-adamantyl)adamantane?
The canonical SMILES for 1,3-bis(3-ethyl-1-adamantyl)adamantane is CCC12CC3CC(C1)CC(C14CC5CC(C1)CC(C16CC7CC(CC(CC)(C7)C1)C6)(C5)C4)(C3)C2.
What is the InChIKey of 1,3-bis(3-ethyl-1-adamantyl)adamantane?
The InChIKey is PRUAHZMBWFUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52/c1-3-29-8-23-5-24(9-29)13-31(12-23,20-29)33-16-27-7-28(17-33)19-34(18-27,22-33)32-14-25-6-26(15-32)11-30(4-2,10-25)21-32/h23-28H,3-22H2,1-2H3.
What are the key properties of 1,3-bis(3-ethyl-1-adamantyl)adamantane?
1,3-bis(3-ethyl-1-adamantyl)adamantane has a molecular weight of 460.79 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-ethyl-1-adamantyl)adamantane is sourced from PubChem (CID 58695293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).