4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C52H48F4N6S9 — CID 134454969

IUPAC4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCC(CC)CS1(CC(CC)CCCC)c2cc(-c3ncc(-c4sc(-c5cc(F)c(C)s5)cc4F)c4nsnc34)sc2-c2sc(-c3ncc(-c4sc(-c5cc(F)c(C)s5)cc4F)c4nsnc34)cc21
InChIInChI=1S/C52H48F4N6S9/c1-7-11-13-27(9-3)23-71(24-28(10-4)14-12-8-2)41-19-39(45-47-43(59-69-61-47)29(21-57-45)49-33(55)17-37(65-49)35-15-31(53)25(5)63-35)67-51(41)52-42(71)20-40(68-52)46-48-44(60-70-62-48)30(22-58-46)50-34(56)18-38(66-50)36-16-32(54)26(6)64-36/h15-22,27-28H,7-14,23-24H2,1-6H3
InChIKeyCYENPCWMJQHERH-UHFFFAOYSA-N
MW1121.59 g/mol
LogP19.67
Rot. Bonds18

About 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 134454969) has the molecular formula C52H48F4N6S9 and a molecular weight of 1121.59 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID134454969
Molecular FormulaC52H48F4N6S9
Molecular Weight1121.59 g/mol
Exact Mass1120.14
IUPAC Name4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCC(CC)CS1(CC(CC)CCCC)c2cc(-c3ncc(-c4sc(-c5cc(F)c(C)s5)cc4F)c4nsnc34)sc2-c2sc(-c3ncc(-c4sc(-c5cc(F)c(C)s5)cc4F)c4nsnc34)cc21
InChIInChI=1S/C52H48F4N6S9/c1-7-11-13-27(9-3)23-71(24-28(10-4)14-12-8-2)41-19-39(45-47-43(59-69-61-47)29(21-57-45)49-33(55)17-37(65-49)35-15-31(53)25(5)63-35)67-51(41)52-42(71)20-40(68-52)46-48-44(60-70-62-48)30(22-58-46)50-34(56)18-38(66-50)36-16-32(54)26(6)64-36/h15-22,27-28H,7-14,23-24H2,1-6H3
InChIKeyCYENPCWMJQHERH-UHFFFAOYSA-N
XLogP19.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.59
LogP ≤ 519.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 134454969) is 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCC(CC)CS1(CC(CC)CCCC)c2cc(-c3ncc(-c4sc(-c5cc(F)c(C)s5)cc4F)c4nsnc34)sc2-c2sc(-c3ncc(-c4sc(-c5cc(F)c(C)s5)cc4F)c4nsnc34)cc21.
What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is CYENPCWMJQHERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F4N6S9/c1-7-11-13-27(9-3)23-71(24-28(10-4)14-12-8-2)41-19-39(45-47-43(59-69-61-47)29(21-57-45)49-33(55)17-37(65-49)35-15-31(53)25(5)63-35)67-51(41)52-42(71)20-40(68-52)46-48-44(60-70-62-48)30(22-58-46)50-34(56)18-38(66-50)36-16-32(54)26(6)64-36/h15-22,27-28H,7-14,23-24H2,1-6H3.
What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 1121.59 g/mol, XLogP of 19.67, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-bis(2-ethylhexyl)-10-[7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[3-fluoro-5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 134454969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).