2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione

C43H42F4O4S2 — CID 59601166

IUPAC2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc4c(s3)C(=O)C(F)(F)C4=O)ccc2-c2ccc(-c3cc4c(s3)C(=O)C(F)(F)C4=O)cc21
InChIInChI=1S/C43H42F4O4S2/c1-3-5-7-9-11-13-19-41(20-14-12-10-8-6-4-2)31-21-25(33-23-29-35(52-33)39(50)42(44,45)37(29)48)15-17-27(31)28-18-16-26(22-32(28)41)34-24-30-36(53-34)40(51)43(46,47)38(30)49/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyWSPBDJCQQODWNH-UHFFFAOYSA-N
MW762.93 g/mol
LogP12.94
Rot. Bonds16

About 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione

2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione (PubChem CID 59601166) has the molecular formula C43H42F4O4S2 and a molecular weight of 762.93 g/mol. Its IUPAC name is 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione.

Molecular Properties

Compound Name2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
PubChem CID59601166
Molecular FormulaC43H42F4O4S2
Molecular Weight762.93 g/mol
Exact Mass762.25
IUPAC Name2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc4c(s3)C(=O)C(F)(F)C4=O)ccc2-c2ccc(-c3cc4c(s3)C(=O)C(F)(F)C4=O)cc21
InChIInChI=1S/C43H42F4O4S2/c1-3-5-7-9-11-13-19-41(20-14-12-10-8-6-4-2)31-21-25(33-23-29-35(52-33)39(50)42(44,45)37(29)48)15-17-27(31)28-18-16-26(22-32(28)41)34-24-30-36(53-34)40(51)43(46,47)38(30)49/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyWSPBDJCQQODWNH-UHFFFAOYSA-N
XLogP12.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione with MolForge

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Related Compounds

6,15-Dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224260
2-[[5-[7-[5-[(1,3-Dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059093
15,15-Didodecyl-8,22-dithiophen-2-ylheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaene-5,25-dione
CID 101465870
Idic
CID 132575341
2,2'-((2z,2'z)-((4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-diyl)bis-(methanylylidene))bis(3-oxo-2,3-dihydro-1h-indene-2,1-diylidene))dimalononitrile
CID 138986899
4,4,9,9-Tetrahexadecyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-dicarbaldehyde
CID 139035235
6,15-Difluoro-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
CID 58224370
1-(4-Acetylphenyl)-3-[5-[1-(4-acetylphenyl)-5,5-difluoro-4,6-dioxocyclopenta[c]thiophen-3-yl]thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
CID 59270687
5,5-Difluoro-3-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)cyclopenta[c]thiophene-4,6-dione
CID 59270691
3-[5-(5,5-Difluoro-4,6-dioxo-1-phenylcyclopenta[c]thiophen-3-yl)thiophen-2-yl]-5,5-difluoro-1-phenylcyclopenta[c]thiophene-4,6-dione
CID 59270692
5,5-Difluoro-1-methyl-3-(7-methyl-9,9-dioctylfluoren-2-yl)cyclopenta[c]thiophene-4,6-dione
CID 59270694
1,3-Bis[5-(4-acetylphenyl)thiophen-2-yl]-5,5-difluorocyclopenta[c]thiophene-4,6-dione
CID 59270697

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The IUPAC name of 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione (CID 59601166) is 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione.
What is the SMILES notation for 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The canonical SMILES for 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc4c(s3)C(=O)C(F)(F)C4=O)ccc2-c2ccc(-c3cc4c(s3)C(=O)C(F)(F)C4=O)cc21.
What is the InChIKey of 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
The InChIKey is WSPBDJCQQODWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F4O4S2/c1-3-5-7-9-11-13-19-41(20-14-12-10-8-6-4-2)31-21-25(33-23-29-35(52-33)39(50)42(44,45)37(29)48)15-17-27(31)28-18-16-26(22-32(28)41)34-24-30-36(53-34)40(51)43(46,47)38(30)49/h15-18,21-24H,3-14,19-20H2,1-2H3.
What are the key properties of 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione?
2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione has a molecular weight of 762.93 g/mol, XLogP of 12.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5,5-difluoro-4,6-dioxocyclopenta[b]thiophen-2-yl)-9,9-dioctylfluoren-2-yl]-5,5-difluorocyclopenta[b]thiophene-4,6-dione is sourced from PubChem (CID 59601166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).