9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene

C29H17F3 — CID 58730020

IUPAC9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene
SMILESFC(F)(F)c1ccc(C#Cc2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C29H17F3/c30-29(31,32)22-17-14-20(15-18-22)16-19-25-23-10-4-6-12-26(23)28(21-8-2-1-3-9-21)27-13-7-5-11-24(25)27/h1-15,17-18H
InChIKeyNOJUFQLFPRFKQU-UHFFFAOYSA-N
MW422.45 g/mol
LogP8.08
Rot. Bonds1

About 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene

9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene (PubChem CID 58730020) has the molecular formula C29H17F3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene.

Molecular Properties

Compound Name9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene
PubChem CID58730020
Molecular FormulaC29H17F3
Molecular Weight422.45 g/mol
Exact Mass422.13
IUPAC Name9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene
SMILESFC(F)(F)c1ccc(C#Cc2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C29H17F3/c30-29(31,32)22-17-14-20(15-18-22)16-19-25-23-10-4-6-12-26(23)28(21-8-2-1-3-9-21)27-13-7-5-11-24(25)27/h1-15,17-18H
InChIKeyNOJUFQLFPRFKQU-UHFFFAOYSA-N
XLogP8.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 58.08
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-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene?
The IUPAC name of 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene (CID 58730020) is 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene.
What is the SMILES notation for 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene?
The canonical SMILES for 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene is FC(F)(F)c1ccc(C#Cc2c3ccccc3c(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene?
The InChIKey is NOJUFQLFPRFKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F3/c30-29(31,32)22-17-14-20(15-18-22)16-19-25-23-10-4-6-12-26(23)28(21-8-2-1-3-9-21)27-13-7-5-11-24(25)27/h1-15,17-18H.
What are the key properties of 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene?
9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene has a molecular weight of 422.45 g/mol, XLogP of 8.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-10-[2-[4-(trifluoromethyl)phenyl]ethynyl]anthracene is sourced from PubChem (CID 58730020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).