1-[1-(1-adamantyl)-1-iodobutyl]adamantane

C24H37I — CID 87620474

IUPAC1-[1-(1-adamantyl)-1-iodobutyl]adamantane
SMILESCCCC(I)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H37I/c1-2-3-24(25,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,2-15H2,1H3
InChIKeyPJOPVSIMIXYAFY-UHFFFAOYSA-N
MW452.46 g/mol
LogP7.39
Rot. Bonds4

About 1-[1-(1-adamantyl)-1-iodobutyl]adamantane

1-[1-(1-adamantyl)-1-iodobutyl]adamantane (PubChem CID 87620474) has the molecular formula C24H37I and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)-1-iodobutyl]adamantane.

Molecular Properties

Compound Name1-[1-(1-adamantyl)-1-iodobutyl]adamantane
PubChem CID87620474
Molecular FormulaC24H37I
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Name1-[1-(1-adamantyl)-1-iodobutyl]adamantane
SMILESCCCC(I)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H37I/c1-2-3-24(25,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,2-15H2,1H3
InChIKeyPJOPVSIMIXYAFY-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)butan-2-ylphosphane
CID 166806637
3-(1-adamantyl)pentan-3-ol
CID 3916017
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
3-(1-adamantyl)butane-1,3-diol
CID 2802841
1-(2-methylpentan-2-yl)bicyclo[2.2.1]heptane
CID 123762100
1-tert-butyladamantane;2,2,3,3,5,5-hexamethylhexane;2,2,3,3-tetramethylbutane
CID 158656584
2-(1-adamantyl)-3-ethylpentan-2-ol
CID 18323328
3-(1-adamantyl)pentan-3-yl carboniodidate
CID 89484047
3,3-diethylbicyclo[3.1.1]heptane
CID 140814680
2-(1-adamantyl)-N-methylpropan-2-amine
CID 3010141
1-(1-adamantyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63420136
acetic acid;1-tert-butyladamantane
CID 66772325

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)-1-iodobutyl]adamantane?
The IUPAC name of 1-[1-(1-adamantyl)-1-iodobutyl]adamantane (CID 87620474) is 1-[1-(1-adamantyl)-1-iodobutyl]adamantane.
What is the SMILES notation for 1-[1-(1-adamantyl)-1-iodobutyl]adamantane?
The canonical SMILES for 1-[1-(1-adamantyl)-1-iodobutyl]adamantane is CCCC(I)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)-1-iodobutyl]adamantane?
The InChIKey is PJOPVSIMIXYAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37I/c1-2-3-24(25,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,2-15H2,1H3.
What are the key properties of 1-[1-(1-adamantyl)-1-iodobutyl]adamantane?
1-[1-(1-adamantyl)-1-iodobutyl]adamantane has a molecular weight of 452.46 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)-1-iodobutyl]adamantane is sourced from PubChem (CID 87620474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).