3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride

C152H242Br2FN3O6S11Si4Sn2 — CID 160991806

About 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride

3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride (PubChem CID 160991806) has the molecular formula C152H242Br2FN3O6S11Si4Sn2 and a molecular weight of 3088.93 g/mol. Its IUPAC name is 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride.

Molecular Properties

• Compound Name: 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride
• PubChem CID: 160991806
• Molecular Formula: C152H242Br2FN3O6S11Si4Sn2
• Molecular Weight: 3088.93 g/mol
• Exact Mass: 3086.11
• IUPAC Name: 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride
• SMILES: C.C.C.C.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(CCCCCCCC)CC(CC)CCCC)c6c5C(=O)N(CCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.CCCCCCCC[Si]1(CCCCCCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.F
• InChI: InChI=1S/C78H112N2O4S6Si2.2C25H39S2Si.C14H17Br2NO2S.4CH4.6CH3.FH.2Sn/c1-12-21-27-30-33-36-42-79-75(81)64-53(11)86-68(65(64)76(79)82)57-47-62-73(87-57)74-63(92(62,50-55(19-8)40-25-16-5)51-56(20-9)41-26-17-6)48-59(89-74)70-67-66(77(83)80(78(67)84)43-37-34-31-28-22-13-2)69(90-70)58-46-61-72(88-58)71-60(45-52(10)85-71)91(61,44-38-35-32-29-23-14-3)49-54(18-7)39-24-15-4;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;1-4-6-8-10-12-14-18-28(19-15-13-11-9-7-5-2)22-16-17-26-24(22)25-23(28)20-21(3)27-25;1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15;;;;;;;;;;;;;/h45-48,54-56H,12-44,49-51H2,1-11H3;14,16,20-21H,6-13,17-18H2,1-5H3;16,20H,4-15,18-19H2,1-3H3;2-8H2,1H3;4*1H4;6*1H3;1H
• InChIKey: TUSMUKIJHGUQEW-UHFFFAOYSA-N
• XLogP: 49.18
• TPSA: 112.14 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 77
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3088.93
LogP ≤ 5	49.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride?

The IUPAC name of 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride (CID 160991806) is 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride.

What is the SMILES notation for 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride?

The canonical SMILES for 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride is C.C.C.C.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(s3)-c3sc(-c5sc(-c6cc7c(s6)-c6sc(C)cc6[Si]7(CCCCCCCC)CC(CC)CCCC)c6c5C(=O)N(CCCCCCCC)C6=O)cc3[Si]4(CC(CC)CCCC)CC(CC)CCCC)c2C1=O.CCCCCCCC[Si]1(CCCCCCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.F.

What is the InChIKey of 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride?

The InChIKey is TUSMUKIJHGUQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H112N2O4S6Si2.2C25H39S2Si.C14H17Br2NO2S.4CH4.6CH3.FH.2Sn/c1-12-21-27-30-33-36-42-79-75(81)64-53(11)86-68(65(64)76(79)82)57-47-62-73(87-57)74-63(92(62,50-55(19-8)40-25-16-5)51-56(20-9)41-26-17-6)48-59(89-74)70-67-66(77(83)80(78(67)84)43-37-34-31-28-22-13-2)69(90-70)58-46-61-72(88-58)71-60(45-52(10)85-71)91(61,44-38-35-32-29-23-14-3)49-54(18-7)39-24-15-4;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;1-4-6-8-10-12-14-18-28(19-15-13-11-9-7-5-2)22-16-17-26-24(22)25-23(28)20-21(3)27-25;1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15;;;;;;;;;;;;;/h45-48,54-56H,12-44,49-51H2,1-11H3;14,16,20-21H,6-13,17-18H2,1-5H3;16,20H,4-15,18-19H2,1-3H3;2-8H2,1H3;4*1H4;6*1H3;1H;;.

What are the key properties of 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride?

3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride has a molecular weight of 3088.93 g/mol, XLogP of 49.18, 77 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,7-bis(2-ethylhexyl)-10-[1-[7-(2-ethylhexyl)-10-methyl-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-3-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;methane;trimethyl-(10-methyl-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;hydrofluoride is sourced from PubChem (CID 160991806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).