1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene

C16H9Br3 — CID 139454142

IUPAC1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene
SMILESBrC(Br)=C(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H9Br3/c17-14-9-7-13(8-10-14)15(16(18)19)11-6-12-4-2-1-3-5-12/h1-5,7-10H
InChIKeyXJFOXIKDOYYFPV-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.96
Rot. Bonds1

About 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene

1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene (PubChem CID 139454142) has the molecular formula C16H9Br3 and a molecular weight of 440.96 g/mol. Its IUPAC name is 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene
PubChem CID139454142
Molecular FormulaC16H9Br3
Molecular Weight440.96 g/mol
Exact Mass437.83
IUPAC Name1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene
SMILESBrC(Br)=C(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H9Br3/c17-14-9-7-13(8-10-14)15(16(18)19)11-6-12-4-2-1-3-5-12/h1-5,7-10H
InChIKeyXJFOXIKDOYYFPV-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
N-[2-(4-bromophenyl)ethyl]-1-[4-(2-phenylethynyl)phenyl]ethenamine
CID 70291681
1-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)-2-nitrobenzene
CID 24774229
bromobenzene;methane;2-(4-methoxyphenyl)-3,3-diphenylprop-2-enenitrile;(E)-3-(4-methoxyphenyl)-2,3-diphenylprop-2-enenitrile;1-methoxy-4-(2-phenylethynyl)benzene
CID 160613104
(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
CID 157252511
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
3-methylpenta-3,4-dien-1-ynylbenzene
CID 11182723
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
[2-methyl-4-[4-(2-phenylethynyl)phenyl]but-3-yn-2-yl] 4-bromobenzoate
CID 122392266
[3-(dibromomethylidene)-5-phenylpenta-1,4-diynyl]-trimethylsilane
CID 14937077
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene (CID 139454142) is 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene is BrC(Br)=C(C#Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene?
The InChIKey is XJFOXIKDOYYFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br3/c17-14-9-7-13(8-10-14)15(16(18)19)11-6-12-4-2-1-3-5-12/h1-5,7-10H.
What are the key properties of 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene?
1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene has a molecular weight of 440.96 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1-dibromo-4-phenylbut-1-en-3-yn-2-yl)benzene is sourced from PubChem (CID 139454142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).