4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole

C30H14F6N2S — CID 170274867

IUPAC4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole
SMILESFc1cc(F)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)cc(F)c5)c(F)c4)c4nsnc34)cc2F)c1
InChIInChI=1S/C30H14F6N2S/c31-19-7-17(8-20(32)13-19)23-3-1-15(11-27(23)35)25-5-6-26(30-29(25)37-39-38-30)16-2-4-24(28(36)12-16)18-9-21(33)14-22(34)10-18/h1-14H
InChIKeyNAEMIOXSTHCDHV-UHFFFAOYSA-N
MW548.51 g/mol
LogP9.19
Rot. Bonds4

About 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole

4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole (PubChem CID 170274867) has the molecular formula C30H14F6N2S and a molecular weight of 548.51 g/mol. Its IUPAC name is 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole
PubChem CID170274867
Molecular FormulaC30H14F6N2S
Molecular Weight548.51 g/mol
Exact Mass548.08
IUPAC Name4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole
SMILESFc1cc(F)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)cc(F)c5)c(F)c4)c4nsnc34)cc2F)c1
InChIInChI=1S/C30H14F6N2S/c31-19-7-17(8-20(32)13-19)23-3-1-15(11-27(23)35)25-5-6-26(30-29(25)37-39-38-30)16-2-4-24(28(36)12-16)18-9-21(33)14-22(34)10-18/h1-14H
InChIKeyNAEMIOXSTHCDHV-UHFFFAOYSA-N
XLogP9.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-4-[7-[4-[4-(methylamino)-2,1,3-benzothiadiazol-7-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]benzonitrile
CID 153375876
2-fluoro-1,4-bis(3-fluorophenyl)benzene
CID 58392571
2-fluoro-1-[3-fluoro-4-(4-fluorophenyl)phenyl]-4-iodobenzene
CID 70907482
4,7-bis[5-(4-fluorophenyl)furan-2-yl]-2,1,3-benzothiadiazole
CID 170274866
7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-4-[5-(3,4,5-trifluorophenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 130222216
3-fluoro-4-[5-[4-[5-(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]phenol
CID 177321104
3-fluoro-4-(3-fluoro-5-hydroxyphenyl)phenol
CID 53219337
4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
7-methyl-4-(7-methyl-9H-carbazol-2-yl)-2,1,3-benzothiadiazole
CID 122519712
4-[3-fluoro-4-[4-[5-(2-fluoro-4-methoxyphenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]phenyl]phenol
CID 145446088
3-(3,5-difluorophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183335

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole (CID 170274867) is 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole is Fc1cc(F)cc(-c2ccc(-c3ccc(-c4ccc(-c5cc(F)cc(F)c5)c(F)c4)c4nsnc34)cc2F)c1.
What is the InChIKey of 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole?
The InChIKey is NAEMIOXSTHCDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F6N2S/c31-19-7-17(8-20(32)13-19)23-3-1-15(11-27(23)35)25-5-6-26(30-29(25)37-39-38-30)16-2-4-24(28(36)12-16)18-9-21(33)14-22(34)10-18/h1-14H.
What are the key properties of 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole?
4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole has a molecular weight of 548.51 g/mol, XLogP of 9.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(3,5-difluorophenyl)-3-fluorophenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 170274867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).