1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene

C22H10F4 — CID 53473184

IUPAC1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene
SMILESFc1c(F)c(F)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c1F
InChIInChI=1S/C22H10F4/c23-19-17(13-11-15-7-3-1-4-8-15)18(20(24)22(26)21(19)25)14-12-16-9-5-2-6-10-16/h1-10H
InChIKeyNMMYXOJFDDANQV-UHFFFAOYSA-N
MW350.31 g/mol
LogP5.04
Rot. Bonds

About 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene

1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene (PubChem CID 53473184) has the molecular formula C22H10F4 and a molecular weight of 350.31 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene
PubChem CID53473184
Molecular FormulaC22H10F4
Molecular Weight350.31 g/mol
Exact Mass350.07
IUPAC Name1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene
SMILESFc1c(F)c(F)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c1F
InChIInChI=1S/C22H10F4/c23-19-17(13-11-15-7-3-1-4-8-15)18(20(24)22(26)21(19)25)14-12-16-9-5-2-6-10-16/h1-10H
InChIKeyNMMYXOJFDDANQV-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.31
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene?
The IUPAC name of 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene (CID 53473184) is 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene.
What is the SMILES notation for 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene?
The canonical SMILES for 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene is Fc1c(F)c(F)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c1F.
What is the InChIKey of 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene?
The InChIKey is NMMYXOJFDDANQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F4/c23-19-17(13-11-15-7-3-1-4-8-15)18(20(24)22(26)21(19)25)14-12-16-9-5-2-6-10-16/h1-10H.
What are the key properties of 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene?
1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene has a molecular weight of 350.31 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrafluoro-5,6-bis(2-phenylethynyl)benzene is sourced from PubChem (CID 53473184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).