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

C26H16Br2 — CID 175914549

IUPAC4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
SMILESC#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)c(Br)c1-c1ccccc1
InChIInChI=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
InChIKeyNSFARRDIXPEAOB-UHFFFAOYSA-N
MW488.22 g/mol
LogP8.19
Rot. Bonds3

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 Name4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
PubChem CID175914549
Molecular FormulaC26H16Br2
Molecular Weight488.22 g/mol
Exact Mass485.96
IUPAC Name4-bromo-1-(4-bromophenyl)-2-ethynyl-3,5-diphenylbenzene
SMILESC#Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)c(Br)c1-c1ccccc1
InChIInChI=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
InChIKeyNSFARRDIXPEAOB-UHFFFAOYSA-N
XLogP8.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.22
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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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).