4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione

C86H111F4N3O2S7Si2 — CID 123893714

About 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione

4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione (PubChem CID 123893714) has the molecular formula C86H111F4N3O2S7Si2 and a molecular weight of 1575.49 g/mol. Its IUPAC name is 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione.

Molecular Properties

• Compound Name: 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
• PubChem CID: 123893714
• Molecular Formula: C86H111F4N3O2S7Si2
• Molecular Weight: 1575.49 g/mol
• Exact Mass: 1573.62
• IUPAC Name: 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
• SMILES: CCCCC(CC)CN1C(=O)c2c(c(-c3ccc(C(C)(C)C)s3)c3nsnc3c2-c2ccc(-c3cc4c(s3)-c3sc(-c5c(F)c(F)c(-c6cc7c(s6)-c6sc(C(C)(C)C)cc6[Si]7(CC(CC)CCCC)CC(CC)CCCC)c(F)c5F)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)s2)C1=O
• InChI: InChI=1S/C86H111F4N3O2S7Si2/c1-17-27-32-50(22-6)45-93-83(94)71-67(77-78(92-102-91-77)68(72(71)84(93)95)57-39-40-65(97-57)85(11,12)13)56-38-37-55(96-56)58-41-61-79(98-58)80-62(103(61,46-51(23-7)33-28-18-2)47-52(24-8)34-29-19-3)42-59(99-80)69-73(87)75(89)70(76(90)74(69)88)60-43-63-81(100-60)82-64(44-66(101-82)86(14,15)16)104(63,48-53(25-9)35-30-20-4)49-54(26-10)36-31-21-5/h37-44,50-54H,17-36,45-49H2,1-16H3
• InChIKey: DUUUKXIRGDDTKN-UHFFFAOYSA-N
• XLogP: 27.31
• TPSA: 63.16 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.49
LogP ≤ 5	27.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

The IUPAC name of 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione (CID 123893714) is 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione.

What is the SMILES notation for 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

The canonical SMILES for 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione is CCCCC(CC)CN1C(=O)c2c(c(-c3ccc(C(C)(C)C)s3)c3nsnc3c2-c2ccc(-c3cc4c(s3)-c3sc(-c5c(F)c(F)c(-c6cc7c(s6)-c6sc(C(C)(C)C)cc6[Si]7(CC(CC)CCCC)CC(CC)CCCC)c(F)c5F)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)s2)C1=O.

What is the InChIKey of 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

The InChIKey is DUUUKXIRGDDTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H111F4N3O2S7Si2/c1-17-27-32-50(22-6)45-93-83(94)71-67(77-78(92-102-91-77)68(72(71)84(93)95)57-39-40-65(97-57)85(11,12)13)56-38-37-55(96-56)58-41-61-79(98-58)80-62(103(61,46-51(23-7)33-28-18-2)47-52(24-8)34-29-19-3)42-59(99-80)69-73(87)75(89)70(76(90)74(69)88)60-43-63-81(100-60)82-64(44-66(101-82)86(14,15)16)104(63,48-53(25-9)35-30-20-4)49-54(26-10)36-31-21-5/h37-44,50-54H,17-36,45-49H2,1-16H3.

What are the key properties of 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione?

4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione has a molecular weight of 1575.49 g/mol, XLogP of 27.31, 35 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[10-[4-[10-tert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,3,5,6-tetrafluorophenyl]-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-8-(5-tert-butylthiophen-2-yl)-6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione is sourced from PubChem (CID 123893714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).