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

C57H60F2N6S8Si — CID 159027795

IUPAC4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCc1sc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7ccc(-c8cc(F)c(C)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)cc1F
InChIInChI=1S/C57H60F2N6S8Si/c1-7-12-15-16-19-41-38(59)25-45(69-41)43-23-21-40(68-43)36-29-61-53(55-51(36)63-73-65-55)47-27-49-57(71-47)56-48(74(49,30-33(10-4)17-13-8-2)31-34(11-5)18-14-9-3)26-46(70-56)52-54-50(62-72-64-54)35(28-60-52)39-20-22-42(67-39)44-24-37(58)32(6)66-44/h20-29,33-34H,7-19,30-31H2,1-6H3
InChIKeyNWZKRVHNXLBXOD-UHFFFAOYSA-N
MW1151.77 g/mol
LogP19.54
Rot. Bonds23

About 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 159027795) has the molecular formula C57H60F2N6S8Si and a molecular weight of 1151.77 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID159027795
Molecular FormulaC57H60F2N6S8Si
Molecular Weight1151.77 g/mol
Exact Mass1150.24
IUPAC Name4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCCCCCCc1sc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7ccc(-c8cc(F)c(C)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)cc1F
InChIInChI=1S/C57H60F2N6S8Si/c1-7-12-15-16-19-41-38(59)25-45(69-41)43-23-21-40(68-43)36-29-61-53(55-51(36)63-73-65-55)47-27-49-57(71-47)56-48(74(49,30-33(10-4)17-13-8-2)31-34(11-5)18-14-9-3)26-46(70-56)52-54-50(62-72-64-54)35(28-60-52)39-20-22-42(67-39)44-24-37(58)32(6)66-44/h20-29,33-34H,7-19,30-31H2,1-6H3
InChIKeyNWZKRVHNXLBXOD-UHFFFAOYSA-N
XLogP19.54
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.77
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 159027795) is 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCc1sc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6ncc(-c7ccc(-c8cc(F)c(C)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)cc1F.
What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is NWZKRVHNXLBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60F2N6S8Si/c1-7-12-15-16-19-41-38(59)25-45(69-41)43-23-21-40(68-43)36-29-61-53(55-51(36)63-73-65-55)47-27-49-57(71-47)56-48(74(49,30-33(10-4)17-13-8-2)31-34(11-5)18-14-9-3)26-46(70-56)52-54-50(62-72-64-54)35(28-60-52)39-20-22-42(67-39)44-24-37(58)32(6)66-44/h20-29,33-34H,7-19,30-31H2,1-6H3.
What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 1151.77 g/mol, XLogP of 19.54, 23 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-[5-(4-fluoro-5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(4-fluoro-5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 159027795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).