2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene

C50H36F4 — CID 91546955

IUPAC2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)c(C)c2)c(F)c1.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2C)c(F)c1
InChIInChI=1S/2C25H18F2/c1-17-4-10-23(25(27)14-17)13-9-20-7-11-22(19(3)15-20)12-8-21-6-5-18(2)24(26)16-21;1-17-4-10-23(25(27)14-17)13-12-22-11-9-20(15-19(22)3)7-8-21-6-5-18(2)24(26)16-21/h4-7,10-11,14-16H,1-3H3;4-6,9-11,14-16H,1-3H3
InChIKeySYIYOORHNXEOOX-UHFFFAOYSA-N
MW712.83 g/mol
LogP11.38
Rot. Bonds

About 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene

2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene (PubChem CID 91546955) has the molecular formula C50H36F4 and a molecular weight of 712.83 g/mol. Its IUPAC name is 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
PubChem CID91546955
Molecular FormulaC50H36F4
Molecular Weight712.83 g/mol
Exact Mass712.28
IUPAC Name2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
SMILESCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)c(C)c2)c(F)c1.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2C)c(F)c1
InChIInChI=1S/2C25H18F2/c1-17-4-10-23(25(27)14-17)13-9-20-7-11-22(19(3)15-20)12-8-21-6-5-18(2)24(26)16-21;1-17-4-10-23(25(27)14-17)13-12-22-11-9-20(15-19(22)3)7-8-21-6-5-18(2)24(26)16-21/h4-7,10-11,14-16H,1-3H3;4-6,9-11,14-16H,1-3H3
InChIKeySYIYOORHNXEOOX-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
The IUPAC name of 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene (CID 91546955) is 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene.
What is the SMILES notation for 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
The canonical SMILES for 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene is Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)c(C)c2)c(F)c1.Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2C)c(F)c1.
What is the InChIKey of 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
The InChIKey is SYIYOORHNXEOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18F2/c1-17-4-10-23(25(27)14-17)13-9-20-7-11-22(19(3)15-20)12-8-21-6-5-18(2)24(26)16-21;1-17-4-10-23(25(27)14-17)13-12-22-11-9-20(15-19(22)3)7-8-21-6-5-18(2)24(26)16-21/h4-7,10-11,14-16H,1-3H3;4-6,9-11,14-16H,1-3H3.
What are the key properties of 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene?
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene has a molecular weight of 712.83 g/mol, XLogP of 11.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene is sourced from PubChem (CID 91546955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).