1,1,1,2,2,3-hexabromo-3,4-dichlorododecane

C12H18Br6Cl2 — CID 88623568

IUPAC1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
SMILESCCCCCCCCC(Cl)C(Cl)(Br)C(Br)(Br)C(Br)(Br)Br
InChIInChI=1S/C12H18Br6Cl2/c1-2-3-4-5-6-7-8-9(19)10(13,20)11(14,15)12(16,17)18/h9H,2-8H2,1H3
InChIKeyAYLBDNLBOZVZPB-UHFFFAOYSA-N
MW712.61 g/mol
LogP9.00
Rot. Bonds9

About 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane

1,1,1,2,2,3-hexabromo-3,4-dichlorododecane (PubChem CID 88623568) has the molecular formula C12H18Br6Cl2 and a molecular weight of 712.61 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
PubChem CID88623568
Molecular FormulaC12H18Br6Cl2
Molecular Weight712.61 g/mol
Exact Mass705.59
IUPAC Name1,1,1,2,2,3-hexabromo-3,4-dichlorododecane
SMILESCCCCCCCCC(Cl)C(Cl)(Br)C(Br)(Br)C(Br)(Br)Br
InChIInChI=1S/C12H18Br6Cl2/c1-2-3-4-5-6-7-8-9(19)10(13,20)11(14,15)12(16,17)18/h9H,2-8H2,1H3
InChIKeyAYLBDNLBOZVZPB-UHFFFAOYSA-N
XLogP9.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.61
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 122585426
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CID 150880814
1-chlorodocosan-1-amine
CID 174773966
1,1-dichloroheptane
CID 13184
17-chlorotritriacontane
CID 87852962
1,1,1,2,3-pentachlorodecan-2-ylbenzene
CID 150798640
2,2,3,3,4-pentachlorooctadecanoic acid
CID 54294566
(2S,4R)-1,4-dibromo-2-chloro-1,1,2-trifluorodecane
CID 94841903
9-(2-chloropropan-2-yl)heptadecane
CID 151028033
1-chloro-N,N-dimethylpentadecan-1-amine
CID 165176511
9-(2-chloropropan-2-yl)heptacosane
CID 151482832

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane?
The IUPAC name of 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane (CID 88623568) is 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane.
What is the SMILES notation for 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane?
The canonical SMILES for 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane is CCCCCCCCC(Cl)C(Cl)(Br)C(Br)(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane?
The InChIKey is AYLBDNLBOZVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Br6Cl2/c1-2-3-4-5-6-7-8-9(19)10(13,20)11(14,15)12(16,17)18/h9H,2-8H2,1H3.
What are the key properties of 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane?
1,1,1,2,2,3-hexabromo-3,4-dichlorododecane has a molecular weight of 712.61 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexabromo-3,4-dichlorododecane is sourced from PubChem (CID 88623568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).