5-bromo-5,6-diphenylcyclohexa-1,3-diene

C₁₈H₁₅Br — CID 159538084

About 5-bromo-5,6-diphenylcyclohexa-1,3-diene

5-bromo-5,6-diphenylcyclohexa-1,3-diene (PubChem CID 159538084) has the molecular formula C₁₈H₁₅Br and a molecular weight of 311.22 g/mol. Its IUPAC name is 5-bromo-5,6-diphenylcyclohexa-1,3-diene.

Molecular Properties

• Compound Name: 5-bromo-5,6-diphenylcyclohexa-1,3-diene
• PubChem CID: 159538084
• Molecular Formula: C₁₈H₁₅Br
• Molecular Weight: 311.22 g/mol
• Exact Mass: 310.04
• IUPAC Name: 5-bromo-5,6-diphenylcyclohexa-1,3-diene
• SMILES: BrC1(c2ccccc2)C=CC=CC1c1ccccc1
• InChI: InChI=1S/C18H15Br/c19-18(16-11-5-2-6-12-16)14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14,17H
• InChIKey: MDVTXYXIXOCLMY-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.22
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5,6-diphenylcyclohexa-1,3-diene?

The IUPAC name of 5-bromo-5,6-diphenylcyclohexa-1,3-diene (CID 159538084) is 5-bromo-5,6-diphenylcyclohexa-1,3-diene.

What is the SMILES notation for 5-bromo-5,6-diphenylcyclohexa-1,3-diene?

The canonical SMILES for 5-bromo-5,6-diphenylcyclohexa-1,3-diene is BrC1(c2ccccc2)C=CC=CC1c1ccccc1.

What is the InChIKey of 5-bromo-5,6-diphenylcyclohexa-1,3-diene?

The InChIKey is MDVTXYXIXOCLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br/c19-18(16-11-5-2-6-12-16)14-8-7-13-17(18)15-9-3-1-4-10-15/h1-14,17H.

What are the key properties of 5-bromo-5,6-diphenylcyclohexa-1,3-diene?

5-bromo-5,6-diphenylcyclohexa-1,3-diene has a molecular weight of 311.22 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-5,6-diphenylcyclohexa-1,3-diene is sourced from PubChem (CID 159538084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159538084 — identifiers, structure, computed properties (public domain)

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