hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride

C84H60Cl36 — CID 173372459

IUPAChexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/6C14H9Cl5.6ClH/c6*15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10;;;;;;/h6*1-8,13H;6*1H
InChIKeyGGFKPBTXTHCALY-UHFFFAOYSA-N
MW2345.71 g/mol
LogP41.50
Rot. Bonds12

About hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride

hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride (PubChem CID 173372459) has the molecular formula C84H60Cl36 and a molecular weight of 2345.71 g/mol. Its IUPAC name is hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride.

Molecular Properties

Compound Namehexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride
PubChem CID173372459
Molecular FormulaC84H60Cl36
Molecular Weight2345.71 g/mol
Exact Mass2327.35
IUPAC Namehexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.Cl.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/6C14H9Cl5.6ClH/c6*15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10;;;;;;/h6*1-8,13H;6*1H
InChIKeyGGFKPBTXTHCALY-UHFFFAOYSA-N
XLogP41.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002345.71
LogP ≤ 541.50
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-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene;hydron
CID 68791946
1-chloro-4-[2,2,2-trichloro-1-(4-fluorophenyl)ethyl]benzene
CID 91216273
1-nitro-4-[2,2,2-trichloro-1-(4-nitrophenyl)ethyl]benzene
CID 5102756
1-benzhydryl-4-chlorobenzene
CID 13050205
CID 70496086
CID 70496086
1-chloro-4-(dibromomethyl)benzene
CID 3017302
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
1,3-dichloro-2-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-5-methylbenzene
CID 20641462
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289
azane;1-chloro-4-(1,2,2-trifluoroethyl)benzene;hydrochloride
CID 175581102
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
(1S)-1-(4-chlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 121438908

Frequently Asked Questions

What is the IUPAC name of hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride?
The IUPAC name of hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride (CID 173372459) is hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride.
What is the SMILES notation for hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride?
The canonical SMILES for hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride is Cl.Cl.Cl.Cl.Cl.Cl.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride?
The InChIKey is GGFKPBTXTHCALY-UHFFFAOYSA-N. The full InChI is InChI=1S/6C14H9Cl5.6ClH/c6*15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10;;;;;;/h6*1-8,13H;6*1H.
What are the key properties of hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride?
hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride has a molecular weight of 2345.71 g/mol, XLogP of 41.50, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene);hexahydrochloride is sourced from PubChem (CID 173372459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).