7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane

C42H40F6N2O2S3 — CID 145348621

IUPAC7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane
SMILESCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)F)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.CC1CCCCC1
InChIInChI=1S/C35H26F6N2O2S3.C7H14/c1-18-2-4-19(5-3-18)35(40,41)45-21-7-9-23(27(37)17-21)29-13-15-31(47-29)25-11-10-24(32-33(25)43-48-42-32)30-14-12-28(46-30)22-8-6-20(16-26(22)36)44-34(38)39;1-7-5-3-2-4-6-7/h6-19,34H,2-5H2,1H3;7H,2-6H2,1H3
InChIKeyGRNGSYUYZNYNBN-UHFFFAOYSA-N
MW814.98 g/mol
LogP14.75
Rot. Bonds9

About 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane

7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane (PubChem CID 145348621) has the molecular formula C42H40F6N2O2S3 and a molecular weight of 814.98 g/mol. Its IUPAC name is 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane.

Molecular Properties

Compound Name7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane
PubChem CID145348621
Molecular FormulaC42H40F6N2O2S3
Molecular Weight814.98 g/mol
Exact Mass814.22
IUPAC Name7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane
SMILESCC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)F)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.CC1CCCCC1
InChIInChI=1S/C35H26F6N2O2S3.C7H14/c1-18-2-4-19(5-3-18)35(40,41)45-21-7-9-23(27(37)17-21)29-13-15-31(47-29)25-11-10-24(32-33(25)43-48-42-32)30-14-12-28(46-30)22-8-6-20(16-26(22)36)44-34(38)39;1-7-5-3-2-4-6-7/h6-19,34H,2-5H2,1H3;7H,2-6H2,1H3
InChIKeyGRNGSYUYZNYNBN-UHFFFAOYSA-N
XLogP14.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane with MolForge

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Related Compounds

4-[4-[[4-[4-[3,3,4,4,5,5-Hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-7-(4-methylphenyl)-2,1,3-benzothiadiazole
CID 139189732
4-[8,8-Bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 68185524
4,7-Bis[8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855328
4,7-Bis[8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855331
4,7-Bis(8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855332
4,7-Bis[8,8-di(pentadecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855335
4,7-Bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855337
4-[11-[7-[8,8-Bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 88855345
4-[4-(5,6-Difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-7-[4-methyl-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88855346
5,6-Difluoro-4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-[4-methyl-8,8-bis(3,7,11-trimethyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-2,1,3-benzothiadiazole
CID 88855347
4-[11-[7-(8,8-Didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
CID 88855348
4-[8,8-Didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 88855350

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane?
The IUPAC name of 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane (CID 145348621) is 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane.
What is the SMILES notation for 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane?
The canonical SMILES for 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane is CC1CCC(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(OC(F)F)cc6F)s5)c5nsnc45)s3)c(F)c2)CC1.CC1CCCCC1.
What is the InChIKey of 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane?
The InChIKey is GRNGSYUYZNYNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F6N2O2S3.C7H14/c1-18-2-4-19(5-3-18)35(40,41)45-21-7-9-23(27(37)17-21)29-13-15-31(47-29)25-11-10-24(32-33(25)43-48-42-32)30-14-12-28(46-30)22-8-6-20(16-26(22)36)44-34(38)39;1-7-5-3-2-4-6-7/h6-19,34H,2-5H2,1H3;7H,2-6H2,1H3.
What are the key properties of 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane?
7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane has a molecular weight of 814.98 g/mol, XLogP of 14.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(difluoromethoxy)-2-fluorophenyl]thiophen-2-yl]-4-[5-[4-[difluoro-(4-methylcyclohexyl)methoxy]-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;methylcyclohexane is sourced from PubChem (CID 145348621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).