7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole

C45H50F6N2S3 — CID 123271966

IUPAC7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CCC1=CC(F)=C(c2sc(-c3ccc(-c4sc(-c5ccc(CCC(CC)CCCC)cc5F)c(F)c4F)c4nsnc34)c(F)c2F)CC1C
InChIInChI=1S/C45H50F6N2S3/c1-6-10-12-26(8-3)14-15-28-17-19-30(34(46)23-28)42-36(48)37(49)43(54-42)31-20-21-32(41-40(31)52-56-53-41)44-38(50)39(51)45(55-44)33-22-25(5)29(24-35(33)47)18-16-27(9-4)13-11-7-2/h17,19-21,23-27H,6-16,18,22H2,1-5H3
InChIKeyWMWXLANUJPWDLU-UHFFFAOYSA-N
MW829.10 g/mol
LogP16.30
Rot. Bonds18

About 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 123271966) has the molecular formula C45H50F6N2S3 and a molecular weight of 829.10 g/mol. Its IUPAC name is 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID123271966
Molecular FormulaC45H50F6N2S3
Molecular Weight829.10 g/mol
Exact Mass828.30
IUPAC Name7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CCC1=CC(F)=C(c2sc(-c3ccc(-c4sc(-c5ccc(CCC(CC)CCCC)cc5F)c(F)c4F)c4nsnc34)c(F)c2F)CC1C
InChIInChI=1S/C45H50F6N2S3/c1-6-10-12-26(8-3)14-15-28-17-19-30(34(46)23-28)42-36(48)37(49)43(54-42)31-20-21-32(41-40(31)52-56-53-41)44-38(50)39(51)45(55-44)33-22-25(5)29(24-35(33)47)18-16-27(9-4)13-11-7-2/h17,19-21,23-27H,6-16,18,22H2,1-5H3
InChIKeyWMWXLANUJPWDLU-UHFFFAOYSA-N
XLogP16.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.10
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 164934075
[4-(3-ethylheptyl)-2-fluorophenyl]-[5-[7-[5-[[4-(3-ethylheptyl)phenyl]diazenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]diazene
CID 146534068
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
CID 167359307
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
2,6-bis(3-ethylheptyl)naphthalene
CID 91473805
4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
CID 145379674
6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122680084
4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 158439003
4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 167359455
(4-bromophenyl)-[4-(3-ethylheptyl)-2-fluorophenyl]diazene
CID 146454483

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole (CID 123271966) is 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CCC1=CC(F)=C(c2sc(-c3ccc(-c4sc(-c5ccc(CCC(CC)CCCC)cc5F)c(F)c4F)c4nsnc34)c(F)c2F)CC1C.
What is the InChIKey of 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is WMWXLANUJPWDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F6N2S3/c1-6-10-12-26(8-3)14-15-28-17-19-30(34(46)23-28)42-36(48)37(49)43(54-42)31-20-21-32(41-40(31)52-56-53-41)44-38(50)39(51)45(55-44)33-22-25(5)29(24-35(33)47)18-16-27(9-4)13-11-7-2/h17,19-21,23-27H,6-16,18,22H2,1-5H3.
What are the key properties of 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 829.10 g/mol, XLogP of 16.30, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 123271966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).