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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Related Compounds

2-phenyl-3-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1-benzofuran
CID 138393025
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
2,9-diphenyl-10-[4-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]phenyl]anthracene
CID 89025408
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
9-(4-tert-butylphenyl)-10-(2-naphthalen-2-ylethynyl)anthracene
CID 58730027
15,20-bis[4-(trifluoromethyl)phenyl]heptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
CID 122205192
9-[4-(trifluoromethyl)phenyl]acridine
CID 134960902
4-[2-[10-(2-phenylphenyl)anthracen-9-yl]ethynyl]benzonitrile
CID 58729956
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene
CID 122217580
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 123533466

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).