3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)

C187H185Br3N4O8P4PdS14Si2Sn — CID 158827928

About 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)

3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane) (PubChem CID 158827928) has the molecular formula C187H185Br3N4O8P4PdS14Si2Sn and a molecular weight of 3710.41 g/mol. Its IUPAC name is 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)
• PubChem CID: 158827928
• Molecular Formula: C187H185Br3N4O8P4PdS14Si2Sn
• Molecular Weight: 3710.41 g/mol
• Exact Mass: 3704.44
• IUPAC Name: 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)
• SMILES: CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(C)c5sc(-c6ccc(-c7sc(-c8cc9c(s8)-c8sc(C)cc8[Si]9(C)C)c8c7C(=O)N(CCCCCCCC)C8=O)s6)cc5c(C)c4s3)c2C1=O.CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(C)c5sc(-c6ccc(Br)s6)cc5c(C)c4s3)c2C1=O.Cc1cc2c(s1)-c1sc([Sn](C)(C)C)cc1[Si]2(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C56H58N2O4S7Si.C31H30BrNO2S4.4C18H15P.C14H17Br2NO2S.C11H11S2Si.3CH3.Pd.Sn/c1-9-11-13-15-17-19-23-57-53(59)42-32(6)64-49(43(42)54(57)60)38-27-34-31(5)46-33(30(4)47(34)67-38)26-37(66-46)35-21-22-36(65-35)48-44-45(56(62)58(55(44)61)24-20-18-16-14-12-10-2)50(69-48)39-28-41-52(68-39)51-40(70(41,7)8)25-29(3)63-51;1-5-6-7-8-9-10-13-33-30(34)25-18(4)36-29(26(25)31(33)35)23-15-20-17(3)27-19(16(2)28(20)39-23)14-22(38-27)21-11-12-24(32)37-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15;1-7-6-9-11(13-7)10-8(4-5-12-10)14(9,2)3;;;;;/h21-22,25-28H,9-20,23-24H2,1-8H3;11-12,14-15H,5-10,13H2,1-4H3;4*1-15H;2-8H2,1H3;4,6H,1-3H3;3*1H3
• InChIKey: IWRHBMKDUPCFQF-UHFFFAOYSA-N
• XLogP: 50.73
• TPSA: 149.52 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3710.41
LogP ≤ 5	50.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)?

The IUPAC name of 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane) (CID 158827928) is 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane).

What is the SMILES notation for 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)?

The canonical SMILES for 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane) is CCCCCCCCN1C(=O)c2c(Br)sc(Br)c2C1=O.CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(C)c5sc(-c6ccc(-c7sc(-c8cc9c(s8)-c8sc(C)cc8[Si]9(C)C)c8c7C(=O)N(CCCCCCCC)C8=O)s6)cc5c(C)c4s3)c2C1=O.CCCCCCCCN1C(=O)c2c(C)sc(-c3cc4c(C)c5sc(-c6ccc(Br)s6)cc5c(C)c4s3)c2C1=O.Cc1cc2c(s1)-c1sc([Sn](C)(C)C)cc1[Si]2(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)?

The InChIKey is IWRHBMKDUPCFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N2O4S7Si.C31H30BrNO2S4.4C18H15P.C14H17Br2NO2S.C11H11S2Si.3CH3.Pd.Sn/c1-9-11-13-15-17-19-23-57-53(59)42-32(6)64-49(43(42)54(57)60)38-27-34-31(5)46-33(30(4)47(34)67-38)26-37(66-46)35-21-22-36(65-35)48-44-45(56(62)58(55(44)61)24-20-18-16-14-12-10-2)50(69-48)39-28-41-52(68-39)51-40(70(41,7)8)25-29(3)63-51;1-5-6-7-8-9-10-13-33-30(34)25-18(4)36-29(26(25)31(33)35)23-15-20-17(3)27-19(16(2)28(20)39-23)14-22(38-27)21-11-12-24(32)37-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-17-13(18)9-10(14(17)19)12(16)20-11(9)15;1-7-6-9-11(13-7)10-8(4-5-12-10)14(9,2)3;;;;;/h21-22,25-28H,9-20,23-24H2,1-8H3;11-12,14-15H,5-10,13H2,1-4H3;4*1-15H;2-8H2,1H3;4,6H,1-3H3;3*1H3;;.

What are the key properties of 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane)?

3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 3710.41 g/mol, XLogP of 50.73, 47 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-bromothiophen-2-yl)-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;1,3-dibromo-5-octylthieno[3,4-c]pyrrole-4,6-dione;3-[4,8-dimethyl-6-[5-[5-octyl-4,6-dioxo-3-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione;palladium;trimethyl-(7,7,10-trimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158827928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).