4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole

C42H50F6N2O2S — CID 121289294

IUPAC4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OC(F)(F)C5CCC(CCCCC)CC5)cc4F)c4nsnc34)c(F)c2)CC1
InChIInChI=1S/C42H50F6N2O2S/c1-3-5-7-9-27-11-15-29(16-12-27)41(45,46)51-31-19-21-33(37(43)25-31)35-23-24-36(40-39(35)49-53-50-40)34-22-20-32(26-38(34)44)52-42(47,48)30-17-13-28(14-18-30)10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKeyZARDJQBCVJFVHP-UHFFFAOYSA-N
MW760.93 g/mol
LogP14.02
Rot. Bonds16

About 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole

4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole (PubChem CID 121289294) has the molecular formula C42H50F6N2O2S and a molecular weight of 760.93 g/mol. Its IUPAC name is 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole
PubChem CID121289294
Molecular FormulaC42H50F6N2O2S
Molecular Weight760.93 g/mol
Exact Mass760.35
IUPAC Name4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OC(F)(F)C5CCC(CCCCC)CC5)cc4F)c4nsnc34)c(F)c2)CC1
InChIInChI=1S/C42H50F6N2O2S/c1-3-5-7-9-27-11-15-29(16-12-27)41(45,46)51-31-19-21-33(37(43)25-31)35-23-24-36(40-39(35)49-53-50-40)34-22-20-32(26-38(34)44)52-42(47,48)30-17-13-28(14-18-30)10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKeyZARDJQBCVJFVHP-UHFFFAOYSA-N
XLogP14.02
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.93
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90179493
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180125
5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
CID 59247573
7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
CID 134465107
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole (CID 121289294) is 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole is CCCCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(OC(F)(F)C5CCC(CCCCC)CC5)cc4F)c4nsnc34)c(F)c2)CC1.
What is the InChIKey of 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole?
The InChIKey is ZARDJQBCVJFVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F6N2O2S/c1-3-5-7-9-27-11-15-29(16-12-27)41(45,46)51-31-19-21-33(37(43)25-31)35-23-24-36(40-39(35)49-53-50-40)34-22-20-32(26-38(34)44)52-42(47,48)30-17-13-28(14-18-30)10-8-6-4-2/h19-30H,3-18H2,1-2H3.
What are the key properties of 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole?
4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole has a molecular weight of 760.93 g/mol, XLogP of 14.02, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121289294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).