1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene

C12H8Cl6 — CID 174642952

IUPAC1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene
SMILESC=Cc1ccccc1.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C8H8.C4Cl6/c1-2-8-6-4-3-5-7-8;5-1(3(7)8)2(6)4(9)10/h2-7H,1H2;
InChIKeyHPGWVUMXLXRTAE-UHFFFAOYSA-N
MW364.91 g/mol
LogP7.09
Rot. Bonds2

About 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene

1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene (PubChem CID 174642952) has the molecular formula C12H8Cl6 and a molecular weight of 364.91 g/mol. Its IUPAC name is 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene.

Molecular Properties

Compound Name1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene
PubChem CID174642952
Molecular FormulaC12H8Cl6
Molecular Weight364.91 g/mol
Exact Mass361.88
IUPAC Name1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene
SMILESC=Cc1ccccc1.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C8H8.C4Cl6/c1-2-8-6-4-3-5-7-8;5-1(3(7)8)2(6)4(9)10/h2-7H,1H2;
InChIKeyHPGWVUMXLXRTAE-UHFFFAOYSA-N
XLogP7.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.91
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 70443008
CID 70443008
2-chlorobuta-1,3-diene;styrene
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CID 68985344
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CID 57450570
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CID 158944156
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CID 173457449

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene?
The IUPAC name of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene (CID 174642952) is 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene.
What is the SMILES notation for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene?
The canonical SMILES for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene is C=Cc1ccccc1.ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene?
The InChIKey is HPGWVUMXLXRTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C4Cl6/c1-2-8-6-4-3-5-7-8;5-1(3(7)8)2(6)4(9)10/h2-7H,1H2;.
What are the key properties of 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene?
1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene has a molecular weight of 364.91 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4,4-hexachlorobuta-1,3-diene;styrene is sourced from PubChem (CID 174642952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).