5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene

C18H14Br4 — CID 141488311

IUPAC5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene
SMILESBrC1=CCC(Br)(C2=C(c3ccccc3)C=CC(Br)(Br)C2)C=C1
InChIInChI=1S/C18H14Br4/c19-14-6-9-17(20,10-7-14)16-12-18(21,22)11-8-15(16)13-4-2-1-3-5-13/h1-9,11H,10,12H2
InChIKeyAOKRMKFSVXQVIK-UHFFFAOYSA-N
MW549.93 g/mol
LogP7.26
Rot. Bonds2

About 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene

5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene (PubChem CID 141488311) has the molecular formula C18H14Br4 and a molecular weight of 549.93 g/mol. Its IUPAC name is 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene
PubChem CID141488311
Molecular FormulaC18H14Br4
Molecular Weight549.93 g/mol
Exact Mass545.78
IUPAC Name5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene
SMILESBrC1=CCC(Br)(C2=C(c3ccccc3)C=CC(Br)(Br)C2)C=C1
InChIInChI=1S/C18H14Br4/c19-14-6-9-17(20,10-7-14)16-12-18(21,22)11-8-15(16)13-4-2-1-3-5-13/h1-9,11H,10,12H2
InChIKeyAOKRMKFSVXQVIK-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 57.26
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

(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 151583595
1-bromo-4-phenylcyclohexa-3,5-diene-1,3-diol;methane
CID 146598135
5-bromo-2-chloro-5-phenylcyclohexa-1,3-diene
CID 67981012
2-bromo-5,5-dimethylcyclohexa-1,3-diene
CID 101127342
5,5-dimethyl-2-phenylcyclohexa-1,3-dien-1-ol
CID 170991368
2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene
CID 151406859
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
5-bromo-5-methoxy-2-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 174626686
azulene;phosphane
CID 175448344
bis(1,1'-biphenyl);chromium(3+);triiodide
CID 163778022
benzene;tris(1,1'-biphenyl)
CID 162155747
2-bromo-5-chloro-5-methylcyclohexa-1,3-diene
CID 139970109

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene (CID 141488311) is 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene is BrC1=CCC(Br)(C2=C(c3ccccc3)C=CC(Br)(Br)C2)C=C1.
What is the InChIKey of 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene?
The InChIKey is AOKRMKFSVXQVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4/c19-14-6-9-17(20,10-7-14)16-12-18(21,22)11-8-15(16)13-4-2-1-3-5-13/h1-9,11H,10,12H2.
What are the key properties of 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene?
5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene has a molecular weight of 549.93 g/mol, XLogP of 7.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-1-(1,4-dibromocyclohexa-2,4-dien-1-yl)-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 141488311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).