4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene

C47H26F6 — CID 15352417

IUPAC4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene
SMILESFC(F)(F)C(c1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2)c1)(c1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C47H26F6/c48-46(49,50)45(47(51,52)53,43-31-29-39(25-21-35-13-5-1-6-14-35)41(33-43)27-23-37-17-9-3-10-18-37)44-32-30-40(26-22-36-15-7-2-8-16-36)42(34-44)28-24-38-19-11-4-12-20-38/h1-20,29-34H
InChIKeyPBLVCWAIYDFCGP-UHFFFAOYSA-N
MW704.71 g/mol
LogP10.70
Rot. Bonds2

About 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene

4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene (PubChem CID 15352417) has the molecular formula C47H26F6 and a molecular weight of 704.71 g/mol. Its IUPAC name is 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene
PubChem CID15352417
Molecular FormulaC47H26F6
Molecular Weight704.71 g/mol
Exact Mass704.19
IUPAC Name4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene
SMILESFC(F)(F)C(c1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2)c1)(c1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C47H26F6/c48-46(49,50)45(47(51,52)53,43-31-29-39(25-21-35-13-5-1-6-14-35)41(33-43)27-23-37-17-9-3-10-18-37)44-32-30-40(26-22-36-15-7-2-8-16-36)42(34-44)28-24-38-19-11-4-12-20-38/h1-20,29-34H
InChIKeyPBLVCWAIYDFCGP-UHFFFAOYSA-N
XLogP10.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-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 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene?
The IUPAC name of 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene (CID 15352417) is 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene.
What is the SMILES notation for 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene?
The canonical SMILES for 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene is FC(F)(F)C(c1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2)c1)(c1ccc(C#Cc2ccccc2)c(C#Cc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene?
The InChIKey is PBLVCWAIYDFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F6/c48-46(49,50)45(47(51,52)53,43-31-29-39(25-21-35-13-5-1-6-14-35)41(33-43)27-23-37-17-9-3-10-18-37)44-32-30-40(26-22-36-15-7-2-8-16-36)42(34-44)28-24-38-19-11-4-12-20-38/h1-20,29-34H.
What are the key properties of 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene?
4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene has a molecular weight of 704.71 g/mol, XLogP of 10.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,4-bis(2-phenylethynyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-bis(2-phenylethynyl)benzene is sourced from PubChem (CID 15352417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).