5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione

C76H82F2N6O4S6Si — CID 132599230

IUPAC5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4cc(F)c(-c5cc6c(s5)-c5sc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)C(=O)N(CCCCCCCC)C%10=O)s8)c8nsnc78)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C76H82F2N6O4S6Si/c1-7-13-17-19-21-23-35-83-73(85)49-29-27-47(37-51(49)75(83)87)57-31-33-59(89-57)53-39-55(77)65(69-67(53)79-93-81-69)61-41-63-71(91-61)72-64(95(63,43-45(11-5)25-15-9-3)44-46(12-6)26-16-10-4)42-62(92-72)66-56(78)40-54(68-70(66)82-94-80-68)60-34-32-58(90-60)48-28-30-50-52(38-48)76(88)84(74(50)86)36-24-22-20-18-14-8-2/h27-34,37-42,45-46H,7-26,35-36,43-44H2,1-6H3
InChIKeyXORLDUIECDHOTJ-UHFFFAOYSA-N
MW1402.01 g/mol
LogP22.11
Rot. Bonds32

About 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione

5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione (PubChem CID 132599230) has the molecular formula C76H82F2N6O4S6Si and a molecular weight of 1402.01 g/mol. Its IUPAC name is 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione
PubChem CID132599230
Molecular FormulaC76H82F2N6O4S6Si
Molecular Weight1402.01 g/mol
Exact Mass1400.45
IUPAC Name5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4cc(F)c(-c5cc6c(s5)-c5sc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)C(=O)N(CCCCCCCC)C%10=O)s8)c8nsnc78)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C76H82F2N6O4S6Si/c1-7-13-17-19-21-23-35-83-73(85)49-29-27-47(37-51(49)75(83)87)57-31-33-59(89-57)53-39-55(77)65(69-67(53)79-93-81-69)61-41-63-71(91-61)72-64(95(63,43-45(11-5)25-15-9-3)44-46(12-6)26-16-10-4)42-62(92-72)66-56(78)40-54(68-70(66)82-94-80-68)60-34-32-58(90-60)48-28-30-50-52(38-48)76(88)84(74(50)86)36-24-22-20-18-14-8-2/h27-34,37-42,45-46H,7-26,35-36,43-44H2,1-6H3
InChIKeyXORLDUIECDHOTJ-UHFFFAOYSA-N
XLogP22.11
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.01
LogP ≤ 522.11
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione?
The IUPAC name of 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione (CID 132599230) is 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione.
What is the SMILES notation for 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione?
The canonical SMILES for 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione is CCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4cc(F)c(-c5cc6c(s5)-c5sc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)C(=O)N(CCCCCCCC)C%10=O)s8)c8nsnc78)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c5nsnc45)s3)cc2C1=O.
What is the InChIKey of 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione?
The InChIKey is XORLDUIECDHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82F2N6O4S6Si/c1-7-13-17-19-21-23-35-83-73(85)49-29-27-47(37-51(49)75(83)87)57-31-33-59(89-57)53-39-55(77)65(69-67(53)79-93-81-69)61-41-63-71(91-61)72-64(95(63,43-45(11-5)25-15-9-3)44-46(12-6)26-16-10-4)42-62(92-72)66-56(78)40-54(68-70(66)82-94-80-68)60-34-32-58(90-60)48-28-30-50-52(38-48)76(88)84(74(50)86)36-24-22-20-18-14-8-2/h27-34,37-42,45-46H,7-26,35-36,43-44H2,1-6H3.
What are the key properties of 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione?
5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione has a molecular weight of 1402.01 g/mol, XLogP of 22.11, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-octylisoindole-1,3-dione is sourced from PubChem (CID 132599230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).