(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane

C13H16Br4 — CID 98633979

IUPAC(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
SMILESBrC1(Br)[C@H]2C[C@]34CCCCC[C@@]3(C[C@@H]21)C4(Br)Br
InChIInChI=1S/C13H16Br4/c14-12(15)8-6-10-4-2-1-3-5-11(10,7-9(8)12)13(10,16)17/h8-9H,1-7H2/t8-,9-,10-,11+/m0/s1
InChIKeyCQFXRXUWFPKYOI-XWLWVQCSSA-N
MW491.89 g/mol
LogP5.95
Rot. Bonds

About (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane

(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane (PubChem CID 98633979) has the molecular formula C13H16Br4 and a molecular weight of 491.89 g/mol. Its IUPAC name is (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane.

Molecular Properties

Compound Name(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
PubChem CID98633979
Molecular FormulaC13H16Br4
Molecular Weight491.89 g/mol
Exact Mass487.80
IUPAC Name(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
SMILESBrC1(Br)[C@H]2C[C@]34CCCCC[C@@]3(C[C@@H]21)C4(Br)Br
InChIInChI=1S/C13H16Br4/c14-12(15)8-6-10-4-2-1-3-5-11(10,7-9(8)12)13(10,16)17/h8-9H,1-7H2/t8-,9-,10-,11+/m0/s1
InChIKeyCQFXRXUWFPKYOI-XWLWVQCSSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane with MolForge

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Related Compounds

4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane
CID 90487319
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
11,11-dibromobicyclo[8.1.0]undecane
CID 12759798
10,10-dibromobicyclo[7.1.0]decane
CID 12759792
(1S,6R)-10,10-dibromotricyclo[4.3.1.01,6]dec-3-ene
CID 101344345
(1S,3R,5R,7R)-4,4,11,11-tetrabromo-3-methoxytetracyclo[5.3.1.01,7.03,5]undecane
CID 11813008
1-bromo-1-(1-bromocyclopentyl)cycloheptane
CID 10087590
(1R,4R,6S,9S)-5,5,10,10-tetrabromotricyclo[7.1.0.04,6]decane
CID 1220422
(4R,8S,9R)-3,4,8,9,11,11-hexabromotricyclo[4.4.1.01,6]undecane
CID 134855229
(1S,5S)-6,6-dibromo-3-azabicyclo[3.1.0]hexane
CID 125424367
gold;1,1,2,2,3,3-hexabromocyclododecane
CID 174628805

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane?
The IUPAC name of (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane (CID 98633979) is (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane.
What is the SMILES notation for (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane?
The canonical SMILES for (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane is BrC1(Br)[C@H]2C[C@]34CCCCC[C@@]3(C[C@@H]21)C4(Br)Br.
What is the InChIKey of (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane?
The InChIKey is CQFXRXUWFPKYOI-XWLWVQCSSA-N. The full InChI is InChI=1S/C13H16Br4/c14-12(15)8-6-10-4-2-1-3-5-11(10,7-9(8)12)13(10,16)17/h8-9H,1-7H2/t8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane?
(1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane has a molecular weight of 491.89 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7R)-4,4,13,13-tetrabromotetracyclo[5.5.1.01,7.03,5]tridecane is sourced from PubChem (CID 98633979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).