(5S,7R)-1,2,2,6,6-pentabromoadamantane

C10H11Br5 — CID 132569062

IUPAC(5S,7R)-1,2,2,6,6-pentabromoadamantane
SMILESBrC1(Br)[C@@H]2CC3C[C@H]1CC(Br)(C2)C3(Br)Br
InChIInChI=1S/C10H11Br5/c11-8-3-6-1-5(10(8,14)15)2-7(4-8)9(6,12)13/h5-7H,1-4H2/t5?,6-,7+,8?
InChIKeyVNOMHYTWEUGEKF-XSHWGTKXSA-N
MW530.72 g/mol
LogP5.54
Rot. Bonds

About (5S,7R)-1,2,2,6,6-pentabromoadamantane

(5S,7R)-1,2,2,6,6-pentabromoadamantane (PubChem CID 132569062) has the molecular formula C10H11Br5 and a molecular weight of 530.72 g/mol. Its IUPAC name is (5S,7R)-1,2,2,6,6-pentabromoadamantane.

Molecular Properties

Compound Name(5S,7R)-1,2,2,6,6-pentabromoadamantane
PubChem CID132569062
Molecular FormulaC10H11Br5
Molecular Weight530.72 g/mol
Exact Mass525.68
IUPAC Name(5S,7R)-1,2,2,6,6-pentabromoadamantane
SMILESBrC1(Br)[C@@H]2CC3C[C@H]1CC(Br)(C2)C3(Br)Br
InChIInChI=1S/C10H11Br5/c11-8-3-6-1-5(10(8,14)15)2-7(4-8)9(6,12)13/h5-7H,1-4H2/t5?,6-,7+,8?
InChIKeyVNOMHYTWEUGEKF-XSHWGTKXSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (5S,7R)-1,2,2,6,6-pentabromoadamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7-dibromotetracyclo[6.2.1.13,6.02,7]dodecane
CID 12649566
(1R,2S,3S,5S,6S,8S,9R,10S)-4,4-dibromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124764003
3,4-dibromo-3,7,7-trimethylbicyclo[4.1.0]heptane
CID 13148708
CID 169426406
CID 169426406
(1R,2S,3S,5S,6S,8R,9R,10R)-1,7,7-tribromopentacyclo[6.3.0.02,6.03,10.05,9]undecane
CID 124732167
1,4-dibromoadamantane
CID 4533350
2,2,3,3-tetramethylbicyclo[2.1.1]hexane
CID 123143747
spiro[bicyclo[1.1.1]pentane-2,1'-cyclopropane]
CID 123804812
(1R,4R,6S,9S)-5,5,10,10-tetrabromotricyclo[7.1.0.04,6]decane
CID 1220422
11,11-dimethyltetracyclo[5.3.1.03,9.05,9]undecane
CID 162243036
tetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarbonitrile
CID 139970843
1-bromo-1,2-dichlorocyclopropane
CID 592798

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1,2,2,6,6-pentabromoadamantane?
The IUPAC name of (5S,7R)-1,2,2,6,6-pentabromoadamantane (CID 132569062) is (5S,7R)-1,2,2,6,6-pentabromoadamantane.
What is the SMILES notation for (5S,7R)-1,2,2,6,6-pentabromoadamantane?
The canonical SMILES for (5S,7R)-1,2,2,6,6-pentabromoadamantane is BrC1(Br)[C@@H]2CC3C[C@H]1CC(Br)(C2)C3(Br)Br.
What is the InChIKey of (5S,7R)-1,2,2,6,6-pentabromoadamantane?
The InChIKey is VNOMHYTWEUGEKF-XSHWGTKXSA-N. The full InChI is InChI=1S/C10H11Br5/c11-8-3-6-1-5(10(8,14)15)2-7(4-8)9(6,12)13/h5-7H,1-4H2/t5?,6-,7+,8?.
What are the key properties of (5S,7R)-1,2,2,6,6-pentabromoadamantane?
(5S,7R)-1,2,2,6,6-pentabromoadamantane has a molecular weight of 530.72 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1,2,2,6,6-pentabromoadamantane is sourced from PubChem (CID 132569062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).