9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene

C24H16 — CID 10542552

IUPAC9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene
SMILESC(#Cc1ccccc1)/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H16/c1-2-10-19(11-3-1)12-4-7-17-24-22-15-8-5-13-20(22)18-21-14-6-9-16-23(21)24/h1-3,5-11,13-18H/b17-7+
InChIKeyCOHCJKZEBBJAEN-REZTVBANSA-N
MW304.39 g/mol
LogP6.06
Rot. Bonds1

About 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene

9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene (PubChem CID 10542552) has the molecular formula C24H16 and a molecular weight of 304.39 g/mol. Its IUPAC name is 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene.

Molecular Properties

Compound Name9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene
PubChem CID10542552
Molecular FormulaC24H16
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene
SMILESC(#Cc1ccccc1)/C=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H16/c1-2-10-19(11-3-1)12-4-7-17-24-22-15-8-5-13-20(22)18-21-14-6-9-16-23(21)24/h1-3,5-11,13-18H/b17-7+
InChIKeyCOHCJKZEBBJAEN-REZTVBANSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene?
The IUPAC name of 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene (CID 10542552) is 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene.
What is the SMILES notation for 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene?
The canonical SMILES for 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene is C(#Cc1ccccc1)/C=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene?
The InChIKey is COHCJKZEBBJAEN-REZTVBANSA-N. The full InChI is InChI=1S/C24H16/c1-2-10-19(11-3-1)12-4-7-17-24-22-15-8-5-13-20(22)18-21-14-6-9-16-23(21)24/h1-3,5-11,13-18H/b17-7+.
What are the key properties of 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene?
9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene has a molecular weight of 304.39 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-phenylbut-1-en-3-ynyl]anthracene is sourced from PubChem (CID 10542552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).