3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine

C45H24F3N3 — CID 156756894

IUPAC3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
SMILESFc1c(C#Cc2ccc(-c3cccnc3)cc2)c(F)c(C#Cc2ccc(-c3cccnc3)cc2)c(F)c1C#Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C45H24F3N3/c46-43-40(22-13-31-7-16-34(17-8-31)37-4-1-25-49-28-37)44(47)42(24-15-33-11-20-36(21-12-33)39-6-3-27-51-30-39)45(48)41(43)23-14-32-9-18-35(19-10-32)38-5-2-26-50-29-38/h1-12,16-21,25-30H
InChIKeyHJBJYFPTMYDBTO-UHFFFAOYSA-N
MW663.70 g/mol
LogP9.49
Rot. Bonds3

About 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine

3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine (PubChem CID 156756894) has the molecular formula C45H24F3N3 and a molecular weight of 663.70 g/mol. Its IUPAC name is 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
PubChem CID156756894
Molecular FormulaC45H24F3N3
Molecular Weight663.70 g/mol
Exact Mass663.19
IUPAC Name3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
SMILESFc1c(C#Cc2ccc(-c3cccnc3)cc2)c(F)c(C#Cc2ccc(-c3cccnc3)cc2)c(F)c1C#Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C45H24F3N3/c46-43-40(22-13-31-7-16-34(17-8-31)37-4-1-25-49-28-37)44(47)42(24-15-33-11-20-36(21-12-33)39-6-3-27-51-30-39)45(48)41(43)23-14-32-9-18-35(19-10-32)38-5-2-26-50-29-38/h1-12,16-21,25-30H
InChIKeyHJBJYFPTMYDBTO-UHFFFAOYSA-N
XLogP9.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine with MolForge

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

Launch Full Analysis

Related Compounds

4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033658
4-[6-(4-Fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033726
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine
CID 25033809
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
1-[5-[3,5-Bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3-methylpyridin-1-ium tribromide
CID 25142323
4-[6-(3,4-Difluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine;hydrochloride
CID 25033808
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
CID 44158944
3-Benzyl-1-[5-[2,4,5-tris[5-(3-benzylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159304
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
1-[3-[4-[4-[3-(3,4-Dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide
CID 54580336

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine?
The IUPAC name of 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine (CID 156756894) is 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine.
What is the SMILES notation for 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine?
The canonical SMILES for 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine is Fc1c(C#Cc2ccc(-c3cccnc3)cc2)c(F)c(C#Cc2ccc(-c3cccnc3)cc2)c(F)c1C#Cc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine?
The InChIKey is HJBJYFPTMYDBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F3N3/c46-43-40(22-13-31-7-16-34(17-8-31)37-4-1-25-49-28-37)44(47)42(24-15-33-11-20-36(21-12-33)39-6-3-27-51-30-39)45(48)41(43)23-14-32-9-18-35(19-10-32)38-5-2-26-50-29-38/h1-12,16-21,25-30H.
What are the key properties of 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine?
3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine has a molecular weight of 663.70 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2,4,6-trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine is sourced from PubChem (CID 156756894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).