1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene

C12H6Cl6 — CID 57350426

IUPAC1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene
SMILESClC1=C(Cl)C(Cl)(Cl)C(c2ccccc2)=CC1(Cl)Cl
InChIInChI=1S/C12H6Cl6/c13-9-10(14)12(17,18)8(6-11(9,15)16)7-4-2-1-3-5-7/h1-6H
InChIKeyCPLIBTJXAFVPBH-UHFFFAOYSA-N
MW362.90 g/mol
LogP6.12
Rot. Bonds1

About 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene

1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene (PubChem CID 57350426) has the molecular formula C12H6Cl6 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene
PubChem CID57350426
Molecular FormulaC12H6Cl6
Molecular Weight362.90 g/mol
Exact Mass359.86
IUPAC Name1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene
SMILESClC1=C(Cl)C(Cl)(Cl)C(c2ccccc2)=CC1(Cl)Cl
InChIInChI=1S/C12H6Cl6/c13-9-10(14)12(17,18)8(6-11(9,15)16)7-4-2-1-3-5-7/h1-6H
InChIKeyCPLIBTJXAFVPBH-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 56.12
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

(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
beryllium;1,1'-biphenyl;hydride
CID 173156439
benzene;tris(1,1'-biphenyl)
CID 162155747
3,6,6-trichloro-5-fluoro-1-phenylcyclohexa-1,3-diene
CID 170987585
(7E)-1,2-dichloro-7-(2,3-dichloro-4,7-diphenylcyclohepta-2,4,6-trien-1-ylidene)-3,6-diphenylcyclohepta-1,3,5-triene
CID 6312790
4,4,6,6-tetrachloro-1-phenylcyclohexene
CID 53412432
2,5-dichloro-3,4-diphenylfuran
CID 139844341
bis(1,1'-biphenyl);sulfane
CID 22247507
CID 53446764
CID 53446764
1,3,3-trichlorocyclopropene
CID 173171283
1,1'-biphenyl;mercury
CID 67099988
1,1'-biphenyl;hydrofluoride
CID 67516975

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene?
The IUPAC name of 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene (CID 57350426) is 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene?
The canonical SMILES for 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene is ClC1=C(Cl)C(Cl)(Cl)C(c2ccccc2)=CC1(Cl)Cl.
What is the InChIKey of 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene?
The InChIKey is CPLIBTJXAFVPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl6/c13-9-10(14)12(17,18)8(6-11(9,15)16)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene?
1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene has a molecular weight of 362.90 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,6,6-hexachloro-4-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 57350426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).