1,4-bis(4-phenylbut-3-en-1-ynyl)benzene

C26H18 — CID 71446163

IUPAC1,4-bis(4-phenylbut-3-en-1-ynyl)benzene
SMILESC(#Cc1ccc(C#CC=Cc2ccccc2)cc1)C=Cc1ccccc1
InChIInChI=1S/C26H18/c1-3-11-23(12-4-1)15-7-9-17-25-19-21-26(22-20-25)18-10-8-16-24-13-5-2-6-14-24/h1-8,11-16,19-22H
InChIKeyVNVWCBDHHVQUIG-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.82
Rot. Bonds2

About 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene

1,4-bis(4-phenylbut-3-en-1-ynyl)benzene (PubChem CID 71446163) has the molecular formula C26H18 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene.

Molecular Properties

Compound Name1,4-bis(4-phenylbut-3-en-1-ynyl)benzene
PubChem CID71446163
Molecular FormulaC26H18
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name1,4-bis(4-phenylbut-3-en-1-ynyl)benzene
SMILESC(#Cc1ccc(C#CC=Cc2ccccc2)cc1)C=Cc1ccccc1
InChIInChI=1S/C26H18/c1-3-11-23(12-4-1)15-7-9-17-25-19-21-26(22-20-25)18-10-8-16-24-13-5-2-6-14-24/h1-8,11-16,19-22H
InChIKeyVNVWCBDHHVQUIG-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.82
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

2-[(E)-4-phenylbut-3-en-1-ynyl]naphthalene
CID 102390272
[(1Z,5Z)-6-phenylhexa-1,5-dien-3-ynyl]benzene
CID 102243742
1-methoxy-4-[(Z)-4-(4-methoxyphenyl)but-1-en-3-ynyl]benzene
CID 11737150
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
1-ethynyl-4-(2-phenylethenyl)benzene
CID 71360336
[(Z)-4-chlorobut-3-en-1-ynyl]benzene
CID 11126589
7-phenylhept-6-en-4-ynal
CID 54074869
[(E)-3-phenylprop-2-enylidyne]borane
CID 142315973
(E)-5-phenylpent-2-en-4-ynenitrile
CID 102085204
9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene
CID 10542552
[(E)-dodec-1-en-3-ynyl]benzene
CID 101385247
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene?
The IUPAC name of 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene (CID 71446163) is 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene.
What is the SMILES notation for 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene?
The canonical SMILES for 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene is C(#Cc1ccc(C#CC=Cc2ccccc2)cc1)C=Cc1ccccc1.
What is the InChIKey of 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene?
The InChIKey is VNVWCBDHHVQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18/c1-3-11-23(12-4-1)15-7-9-17-25-19-21-26(22-20-25)18-10-8-16-24-13-5-2-6-14-24/h1-8,11-16,19-22H.
What are the key properties of 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene?
1,4-bis(4-phenylbut-3-en-1-ynyl)benzene has a molecular weight of 330.43 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-phenylbut-3-en-1-ynyl)benzene is sourced from PubChem (CID 71446163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).