benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride

C12H18Cl12 — CID 172693795

IUPACbenzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.c1ccccc1
InChIInChI=1S/C6H6Cl6.C6H6.6ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-6-5-3-1;;;;;;/h1-6H;1-6H;6*1H
InChIKeyCASFDJOKZNRPNU-UHFFFAOYSA-N
MW587.71 g/mol
LogP7.86
Rot. Bonds

About benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride

benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride (PubChem CID 172693795) has the molecular formula C12H18Cl12 and a molecular weight of 587.71 g/mol. Its IUPAC name is benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride.

Molecular Properties

Compound Namebenzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride
PubChem CID172693795
Molecular FormulaC12H18Cl12
Molecular Weight587.71 g/mol
Exact Mass581.77
IUPAC Namebenzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.c1ccccc1
InChIInChI=1S/C6H6Cl6.C6H6.6ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-6-5-3-1;;;;;;/h1-6H;1-6H;6*1H
InChIKeyCASFDJOKZNRPNU-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 57.86
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

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CID 88611959
Fluorobenzene;1,2,3,4,5,6-hexachlorocyclohexane
CID 88623119
1,2,3,4,5,6-Hexachlorocyclohexane;phenylphosphane
CID 88636119
Benzene;chloroethene;1,2-dichloroethane;1,1,2,2-tetrachloroethene;tetrachloromethane;1,1,2-trichloroethene
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Frequently Asked Questions

What is the IUPAC name of benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride?
The IUPAC name of benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride (CID 172693795) is benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride.
What is the SMILES notation for benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride?
The canonical SMILES for benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.c1ccccc1.
What is the InChIKey of benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride?
The InChIKey is CASFDJOKZNRPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl6.C6H6.6ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-6-5-3-1;;;;;;/h1-6H;1-6H;6*1H.
What are the key properties of benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride?
benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride has a molecular weight of 587.71 g/mol, XLogP of 7.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2,3,4,5,6-hexachlorocyclohexane;hexahydrochloride is sourced from PubChem (CID 172693795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).