[(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate

C34H26BF4P — CID 139185319

IUPAC[(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate
SMILESC(#Cc1ccccc1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C34H26P.BF4/c1-6-16-29(17-7-1)26-27-31(30-18-8-2-9-19-30)28-35(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34;2-1(3,4)5/h1-25,28H;/q+1;-1/b31-28+;
InChIKeyUPOMHUJKZRBGMY-KAHIUYCRSA-N
MW552.36 g/mol
LogP8.37
Rot. Bonds5

About [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate

[(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate (PubChem CID 139185319) has the molecular formula C34H26BF4P and a molecular weight of 552.36 g/mol. Its IUPAC name is [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name[(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate
PubChem CID139185319
Molecular FormulaC34H26BF4P
Molecular Weight552.36 g/mol
Exact Mass552.18
IUPAC Name[(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate
SMILESC(#Cc1ccccc1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C34H26P.BF4/c1-6-16-29(17-7-1)26-27-31(30-18-8-2-9-19-30)28-35(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34;2-1(3,4)5/h1-25,28H;/q+1;-1/b31-28+;
InChIKeyUPOMHUJKZRBGMY-KAHIUYCRSA-N
XLogP8.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.36
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,6-diphenylhex-3-en-5-yn-2-ol
CID 134859358
[(Z)-1,3,5-triphenylpent-2-en-4-ynyl] acetate
CID 101487318
[(3E,7E)-2,9-dimethyl-7-phenyldeca-3,7-dien-5-yn-4-yl]benzene
CID 5378828
triphenyl-[(E)-prop-1-enyl]phosphanium tetrafluoroborate
CID 10894428
9-[(Z)-1,3,5-triphenylpent-2-en-4-ynylidene]fluorene
CID 15201839
dimethyl(2-phenylethynyl)selanium tetrafluoroborate
CID 11770938
[3-[fluoro(phenyl)methylidene]-5-phenylpenta-1,4-diynyl]benzene
CID 155935520
[(Z)-6-methoxy-1,6-diphenylhex-3-en-1-yn-3-yl]benzene
CID 101458062
(E)-6,8-diphenyloct-5-en-7-yn-2-one
CID 14925232
[(Z)-2-hydroxy-3-methylhex-1-enyl]-triphenylphosphanium
CID 177488102
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2,2-bis(ethylsulfanyl)ethenyl-triphenylphosphanium bromide
CID 86040735

Frequently Asked Questions

What is the IUPAC name of [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate?
The IUPAC name of [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate (CID 139185319) is [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate is C(#Cc1ccccc1)/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate?
The InChIKey is UPOMHUJKZRBGMY-KAHIUYCRSA-N. The full InChI is InChI=1S/C34H26P.BF4/c1-6-16-29(17-7-1)26-27-31(30-18-8-2-9-19-30)28-35(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34;2-1(3,4)5/h1-25,28H;/q+1;-1/b31-28+;.
What are the key properties of [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate?
[(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate has a molecular weight of 552.36 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,4-diphenylbut-1-en-3-ynyl]-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 139185319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).