4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene

C₂₆H₁₆Br₂ — CID 175914549

About 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene

4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene (PubChem CID 175914549) has the molecular formula C₂₆H₁₆Br₂ and a molecular weight of 488.22 g/mol. Its IUPAC name is 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene.

Molecular Properties

• Compound Name: 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
• PubChem CID: 175914549
• Molecular Formula: C₂₆H₁₆Br₂
• Molecular Weight: 488.22 g/mol
• Exact Mass: 485.96
• IUPAC Name: 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
• SMILES: C#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)c(Br)c1-c1ccccc1
• InChI: InChI=1S/C26H16Br2/c1-2-22-23(19-13-15-21(27)16-14-19)17-24(18-9-5-3-6-10-18)26(28)25(22)20-11-7-4-8-12-20/h1,3-17H
• InChIKey: NSFARRDIXPEAOB-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.22
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene?

The IUPAC name of 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene (CID 175914549) is 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene.

What is the SMILES notation for 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene?

The canonical SMILES for 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene is C#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)c(Br)c1-c1ccccc1.

What is the InChIKey of 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene?

The InChIKey is NSFARRDIXPEAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2/c1-2-22-23(19-13-15-21(27)16-14-19)17-24(18-9-5-3-6-10-18)26(28)25(22)20-11-7-4-8-12-20/h1,3-17H.

What are the key properties of 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene?

4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene has a molecular weight of 488.22 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene is sourced from PubChem (CID 175914549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175914549 — identifiers, structure, computed properties (public domain)

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