1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene

C38H20F2 — CID 102591914

IUPAC1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
SMILESFc1c(F)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C38H20F2/c39-37-35(27-23-31-17-9-3-10-18-31)33(25-21-29-13-5-1-6-14-29)34(26-22-30-15-7-2-8-16-30)36(38(37)40)28-24-32-19-11-4-12-20-32/h1-20H
InChIKeyYVXMGASTLQZPMR-UHFFFAOYSA-N
MW514.57 g/mol
LogP7.56
Rot. Bonds

About 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene

1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene (PubChem CID 102591914) has the molecular formula C38H20F2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
PubChem CID102591914
Molecular FormulaC38H20F2
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC Name1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene
SMILESFc1c(F)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c1C#Cc1ccccc1
InChIInChI=1S/C38H20F2/c39-37-35(27-23-31-17-9-3-10-18-31)33(25-21-29-13-5-1-6-14-29)34(26-22-30-15-7-2-8-16-30)36(38(37)40)28-24-32-19-11-4-12-20-32/h1-20H
InChIKeyYVXMGASTLQZPMR-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
CID 139058258
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,2,4,6,8,9-hexafluoro-5,5-diphenyl-3,7-bis(2-phenylethynyl)benzo[b][1]benzosilole
CID 25194399
2-di(propan-2-yl)phosphanylethyl-di(propan-2-yl)phosphane;nickel;1,2,3,4,5-pentafluoro-6-(2-phenylethynyl)benzene
CID 139252905
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448
1,3,5-tris[2-(2,6-dimethylphenyl)ethynyl]-2,4,6-tris(2-phenylethynyl)benzene
CID 101246235
trimethyl-[2-[2,3,5,6-tetrafluoro-4-(2-phenylethynyl)phenyl]-3,4-bis(trimethylsilyl)-1-tricyclo[1.1.0.02,4]butanyl]silane
CID 101470711
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
1,2,3-trifluoro-4-(2-phenylethynyl)benzene
CID 68772874

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene?
The IUPAC name of 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene (CID 102591914) is 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene.
What is the SMILES notation for 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene?
The canonical SMILES for 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene is Fc1c(F)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c(C#Cc2ccccc2)c1C#Cc1ccccc1.
What is the InChIKey of 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene?
The InChIKey is YVXMGASTLQZPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F2/c39-37-35(27-23-31-17-9-3-10-18-31)33(25-21-29-13-5-1-6-14-29)34(26-22-30-15-7-2-8-16-30)36(38(37)40)28-24-32-19-11-4-12-20-32/h1-20H.
What are the key properties of 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene?
1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene has a molecular weight of 514.57 g/mol, XLogP of 7.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3,4,5,6-tetrakis(2-phenylethynyl)benzene is sourced from PubChem (CID 102591914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).