1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane

C14H11Cl9 — CID 139779729

IUPAC1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane
SMILESCC(c1ccccc1)C1(Cl)CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C14H11Cl9/c1-8(9-5-3-2-4-6-9)10(15)7-11(16,17)13(20,21)14(22,23)12(10,18)19/h2-6,8H,7H2,1H3
InChIKeyRAWJCTZANWDYBE-UHFFFAOYSA-N
MW498.32 g/mol
LogP7.87
Rot. Bonds2

About 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane

1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane (PubChem CID 139779729) has the molecular formula C14H11Cl9 and a molecular weight of 498.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane
PubChem CID139779729
Molecular FormulaC14H11Cl9
Molecular Weight498.32 g/mol
Exact Mass493.81
IUPAC Name1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane
SMILESCC(c1ccccc1)C1(Cl)CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl
InChIInChI=1S/C14H11Cl9/c1-8(9-5-3-2-4-6-9)10(15)7-11(16,17)13(20,21)14(22,23)12(10,18)19/h2-6,8H,7H2,1H3
InChIKeyRAWJCTZANWDYBE-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.32
LogP ≤ 57.87
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

[(1R)-1-chloroethyl]benzene
CID 642190
1-(1-phenylethyl)cyclopropan-1-amine;hydrochloride
CID 138987875
[1,2-dimethyl-2-(1-phenylethyl)cyclopropyl]methanol
CID 78427689
1-(1-methylcyclohexyl)ethylbenzene
CID 139768950
2-amino-1-(1-phenylethyl)cyclopentan-1-ol
CID 67750994
(1S)-2-methyl-1-[1-(1-phenylethyl)cyclobutyl]propan-1-ol
CID 68614036
(1S)-2,2-difluoro-1-(1-phenylethyl)cyclopropane-1-carboxylic acid
CID 118878183
propan-2-ylcyclodecapentaene
CID 123508933
cumene
CID 161227923
benzene;cumene
CID 157215889
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane?
The IUPAC name of 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane (CID 139779729) is 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane is CC(c1ccccc1)C1(Cl)CC(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)Cl.
What is the InChIKey of 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane?
The InChIKey is RAWJCTZANWDYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl9/c1-8(9-5-3-2-4-6-9)10(15)7-11(16,17)13(20,21)14(22,23)12(10,18)19/h2-6,8H,7H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane?
1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane has a molecular weight of 498.32 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5-nonachloro-5-(1-phenylethyl)cyclohexane is sourced from PubChem (CID 139779729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).