(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane

C13H14Br4 — CID 124525820

IUPAC(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane
SMILESBrC1(Br)[C@@]23CCC[C@]12[C@]12CCC[C@@]1(C3)C2(Br)Br
InChIInChI=1S/C13H14Br4/c14-12(15)8-3-1-5-10(8,12)11-6-2-4-9(11,7-8)13(11,16)17/h1-7H2/t8-,9+,10-,11-/m0/s1
InChIKeyNDFBFCVNLYJJFG-VLEAKVRGSA-N
MW489.87 g/mol
LogP5.70
Rot. Bonds

About (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane

(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane (PubChem CID 124525820) has the molecular formula C13H14Br4 and a molecular weight of 489.87 g/mol. Its IUPAC name is (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane
PubChem CID124525820
Molecular FormulaC13H14Br4
Molecular Weight489.87 g/mol
Exact Mass485.78
IUPAC Name(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane
SMILESBrC1(Br)[C@@]23CCC[C@]12[C@]12CCC[C@@]1(C3)C2(Br)Br
InChIInChI=1S/C13H14Br4/c14-12(15)8-3-1-5-10(8,12)11-6-2-4-9(11,7-8)13(11,16)17/h1-7H2/t8-,9+,10-,11-/m0/s1
InChIKeyNDFBFCVNLYJJFG-VLEAKVRGSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.87
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane with MolForge

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Related Compounds

(1S,6R)-10,10-dibromotricyclo[4.3.1.01,6]dec-3-ene
CID 101344345
(1R,2R,6R,8S,9S,11R)-6,8,9,11-tetrabromopentacyclo[9.3.1.12,6.01,9.02,8]hexadecane
CID 10602322
4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
CID 622134
(3R,5S)-4,4,11,11-tetrabromotetracyclo[5.3.1.01,7.03,5]undecane
CID 117071048
2,2-dichlorotetracyclo[4.3.0.01,3.03,6]nonane
CID 86253900
1,7-dimethyltetracyclo[5.5.1.12,6.02,6]tetradecane
CID 163964283
(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane
CID 11813008
4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
CID 90487319
(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
CID 98633979
2,2-dibromospiro[2.5]octane
CID 13462187
1,1,2,2,3,3,4,4-octabromocyclohexane
CID 174991321
2,2,5,5-tetrachlorodispiro[2.0.24.63]dodecane
CID 13412659

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane?
The IUPAC name of (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane (CID 124525820) is (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane.
What is the SMILES notation for (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane?
The canonical SMILES for (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane is BrC1(Br)[C@@]23CCC[C@]12[C@]12CCC[C@@]1(C3)C2(Br)Br.
What is the InChIKey of (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane?
The InChIKey is NDFBFCVNLYJJFG-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H14Br4/c14-12(15)8-3-1-5-10(8,12)11-6-2-4-9(11,7-8)13(11,16)17/h1-7H2/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane?
(1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane has a molecular weight of 489.87 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-12,12,13,13-tetrabromopentacyclo[6.3.1.12,6.01,8.02,6]tridecane is sourced from PubChem (CID 124525820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).