1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol

C28H21BrO2 — CID 134884665

IUPAC1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol
SMILESOC(C#CC(O)(c1ccccc1)c1ccc(Br)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21BrO2/c29-26-18-16-25(17-19-26)28(31,24-14-8-3-9-15-24)21-20-27(30,22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,30-31H
InChIKeyIKBYYGNIAPRITR-UHFFFAOYSA-N
MW469.38 g/mol
LogP5.62
Rot. Bonds4

About 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol

1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol (PubChem CID 134884665) has the molecular formula C28H21BrO2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol.

Molecular Properties

Compound Name1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol
PubChem CID134884665
Molecular FormulaC28H21BrO2
Molecular Weight469.38 g/mol
Exact Mass468.07
IUPAC Name1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol
SMILESOC(C#CC(O)(c1ccccc1)c1ccc(Br)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21BrO2/c29-26-18-16-25(17-19-26)28(31,24-14-8-3-9-15-24)21-20-27(30,22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,30-31H
InChIKeyIKBYYGNIAPRITR-UHFFFAOYSA-N
XLogP5.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,3-Triphenyl-2-propyn-1-ol
CID 137058
1,1,4,4-Tetraphenyl-2-butyne-1,4-diol
CID 380898
Bromadiolone metabolite Unk 1
CID 139595396
Bromadiolone metabolite,M9
CID 139595937
Bis(4-bromophenyl)(phenyl)methanol
CID 4152948
1,1,6,6-Tetraphenylhexa-2,4-diyne-1,6-diol
CID 30190
2-(4-Bromophenyl)-4-ethylhexane-2,4-diol
CID 30497
2,4-Pentanediol, 2-(p-bromophenyl)-4-methyl-
CID 210211
1,4-Bis(4-fluorophenyl)-1,4-diphenylbut-2-yne-1,4-diol
CID 85782903
1-(4-Bromophenyl)-1-phenylethanol
CID 12277679
Tris(4-bromophenyl)methanol
CID 12580271
1,1-Bis(4-bromophenyl)prop-2-yn-1-ol
CID 102243277

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol?
The IUPAC name of 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol (CID 134884665) is 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol.
What is the SMILES notation for 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol?
The canonical SMILES for 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol is OC(C#CC(O)(c1ccccc1)c1ccc(Br)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol?
The InChIKey is IKBYYGNIAPRITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrO2/c29-26-18-16-25(17-19-26)28(31,24-14-8-3-9-15-24)21-20-27(30,22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,30-31H.
What are the key properties of 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol?
1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol has a molecular weight of 469.38 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol is sourced from PubChem (CID 134884665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).