1,2,5,6,9,10-hexabromocyclooctadecane

C18H30Br6 — CID 101354867

IUPAC1,2,5,6,9,10-hexabromocyclooctadecane
SMILESBrC1CCCCCCCCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
InChIInChI=1S/C18H30Br6/c19-13-7-5-3-1-2-4-6-8-14(20)16(22)10-12-18(24)17(23)11-9-15(13)21/h13-18H,1-12H2
InChIKeyXFKCADNTEHYIAU-UHFFFAOYSA-N
MW725.86 g/mol
LogP9.26
Rot. Bonds

About 1,2,5,6,9,10-hexabromocyclooctadecane

1,2,5,6,9,10-hexabromocyclooctadecane (PubChem CID 101354867) has the molecular formula C18H30Br6 and a molecular weight of 725.86 g/mol. Its IUPAC name is 1,2,5,6,9,10-hexabromocyclooctadecane.

Molecular Properties

Compound Name1,2,5,6,9,10-hexabromocyclooctadecane
PubChem CID101354867
Molecular FormulaC18H30Br6
Molecular Weight725.86 g/mol
Exact Mass719.74
IUPAC Name1,2,5,6,9,10-hexabromocyclooctadecane
SMILESBrC1CCCCCCCCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
InChIInChI=1S/C18H30Br6/c19-13-7-5-3-1-2-4-6-8-14(20)16(22)10-12-18(24)17(23)11-9-15(13)21/h13-18H,1-12H2
InChIKeyXFKCADNTEHYIAU-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dibromocyclodecane
CID 73175476
1,2-dibromocyclododecane
CID 13111000
(1R,2R,5R,6S,10R)-1,2,5,6,9,10-hexabromocyclododecane
CID 177386229
(1S,2S,3S,4S,5S,6S)-1,2,3,4,5,6-hexabromocyclododecane
CID 76964962
1,5-dibromo-2,6-dichlorocyclododecane
CID 19912716
alumane;1,2,3,4,5,6-hexabromocyclododecane
CID 174675099
trans-(1R,2R)-1-bromo-2-fluorocycloheptane
CID 11446885
(2R)-2-bromocyclododecan-1-ol
CID 177392734
cis-(1S,2R)-2-bromocyclohexan-1-amine
CID 92968948
trans-(1R,2R)-2-bromocyclohexan-1-ol
CID 10866921
1-[(2S)-2-bromocycloheptyl]pyridin-1-ium
CID 18527034
2-bromocyclohexan-1-amine;hydrobromide
CID 71755398

Frequently Asked Questions

What is the IUPAC name of 1,2,5,6,9,10-hexabromocyclooctadecane?
The IUPAC name of 1,2,5,6,9,10-hexabromocyclooctadecane (CID 101354867) is 1,2,5,6,9,10-hexabromocyclooctadecane.
What is the SMILES notation for 1,2,5,6,9,10-hexabromocyclooctadecane?
The canonical SMILES for 1,2,5,6,9,10-hexabromocyclooctadecane is BrC1CCCCCCCCC(Br)C(Br)CCC(Br)C(Br)CCC1Br.
What is the InChIKey of 1,2,5,6,9,10-hexabromocyclooctadecane?
The InChIKey is XFKCADNTEHYIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Br6/c19-13-7-5-3-1-2-4-6-8-14(20)16(22)10-12-18(24)17(23)11-9-15(13)21/h13-18H,1-12H2.
What are the key properties of 1,2,5,6,9,10-hexabromocyclooctadecane?
1,2,5,6,9,10-hexabromocyclooctadecane has a molecular weight of 725.86 g/mol, XLogP of 9.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,6,9,10-hexabromocyclooctadecane is sourced from PubChem (CID 101354867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).