5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione

C72H74F2N6O4S6Si — CID 132599232

IUPAC5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione
SMILESCCCCCCN1C(=O)c2ccc(-c3ccc(-c4cc(F)c(-c5cc6c(s5)-c5sc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)C(=O)N(CCCCCC)C%10=O)s8)c8nsnc78)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C72H74F2N6O4S6Si/c1-7-13-17-19-31-79-69(81)45-25-23-43(33-47(45)71(79)83)53-27-29-55(85-53)49-35-51(73)61(65-63(49)75-89-77-65)57-37-59-67(87-57)68-60(91(59,39-41(11-5)21-15-9-3)40-42(12-6)22-16-10-4)38-58(88-68)62-52(74)36-50(64-66(62)78-90-76-64)56-30-28-54(86-56)44-24-26-46-48(34-44)72(84)80(70(46)82)32-20-18-14-8-2/h23-30,33-38,41-42H,7-22,31-32,39-40H2,1-6H3
InChIKeyUEUOKDICIRCWHA-UHFFFAOYSA-N
MW1345.91 g/mol
LogP20.55
Rot. Bonds28

About 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione

5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione (PubChem CID 132599232) has the molecular formula C72H74F2N6O4S6Si and a molecular weight of 1345.91 g/mol. Its IUPAC name is 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione
PubChem CID132599232
Molecular FormulaC72H74F2N6O4S6Si
Molecular Weight1345.91 g/mol
Exact Mass1344.38
IUPAC Name5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione
SMILESCCCCCCN1C(=O)c2ccc(-c3ccc(-c4cc(F)c(-c5cc6c(s5)-c5sc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)C(=O)N(CCCCCC)C%10=O)s8)c8nsnc78)cc5[Si]6(CC(CC)CCCC)CC(CC)CCCC)c5nsnc45)s3)cc2C1=O
InChIInChI=1S/C72H74F2N6O4S6Si/c1-7-13-17-19-31-79-69(81)45-25-23-43(33-47(45)71(79)83)53-27-29-55(85-53)49-35-51(73)61(65-63(49)75-89-77-65)57-37-59-67(87-57)68-60(91(59,39-41(11-5)21-15-9-3)40-42(12-6)22-16-10-4)38-58(88-68)62-52(74)36-50(64-66(62)78-90-76-64)56-30-28-54(86-56)44-24-26-46-48(34-44)72(84)80(70(46)82)32-20-18-14-8-2/h23-30,33-38,41-42H,7-22,31-32,39-40H2,1-6H3
InChIKeyUEUOKDICIRCWHA-UHFFFAOYSA-N
XLogP20.55
TPSA126.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.91
LogP ≤ 520.55
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-hexyl-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-hexylisoindole-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-hexyl-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-hexylisoindole-1,3-dione?
The IUPAC name of 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione (CID 132599232) is 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione.
What is the SMILES notation for 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione?
The canonical SMILES for 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione is CCCCCCN1C(=O)c2ccc(-c3ccc(-c4cc(F)c(-c5cc6c(s5)-c5sc(-c7c(F)cc(-c8ccc(-c9ccc%10c(c9)C(=O)N(CCCCCC)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-hexyl-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-hexylisoindole-1,3-dione?
The InChIKey is UEUOKDICIRCWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74F2N6O4S6Si/c1-7-13-17-19-31-79-69(81)45-25-23-43(33-47(45)71(79)83)53-27-29-55(85-53)49-35-51(73)61(65-63(49)75-89-77-65)57-37-59-67(87-57)68-60(91(59,39-41(11-5)21-15-9-3)40-42(12-6)22-16-10-4)38-58(88-68)62-52(74)36-50(64-66(62)78-90-76-64)56-30-28-54(86-56)44-24-26-46-48(34-44)72(84)80(70(46)82)32-20-18-14-8-2/h23-30,33-38,41-42H,7-22,31-32,39-40H2,1-6H3.
What are the key properties of 5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione?
5-[5-[4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(2-hexyl-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-hexylisoindole-1,3-dione has a molecular weight of 1345.91 g/mol, XLogP of 20.55, 28 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-hexyl-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-hexylisoindole-1,3-dione is sourced from PubChem (CID 132599232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).