4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)

C218H260Br2N4O3P4PdS10Si2Sn — CID 158368963

About 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)

4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane) (PubChem CID 158368963) has the molecular formula C218H260Br2N4O3P4PdS10Si2Sn and a molecular weight of 3870.18 g/mol. Its IUPAC name is 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158368963
• Molecular Formula: C218H260Br2N4O3P4PdS10Si2Sn
• Molecular Weight: 3870.18 g/mol
• Exact Mass: 3865.24
• IUPAC Name: 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)
• SMILES: C1CCOC1.CCCCCCC1(CCCCCC)c2cc(C)sc2-c2sc(C)cc21.CCCCCCC1(CCCCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCC(C)(C)C)c(Br)s3)c3nsnc23)sc1Br.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCC(C)(C)C)c(C)s3)c3nsnc23)sc1C.O=[Si](c1ccccc1)c1ccccc1.O=[Si](c1ccccc1)c1ccccc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H52N2S3.C34H46Br2N2S3.C23H34S2.C22H31S2.4C18H15P.2C12H10OSi.C4H8O.3CH3.Pd.Sn/c1-7-8-9-10-13-16-19-28-24-32(39-26(28)2)30-21-22-31(35-34(30)37-41-38-35)33-25-29(27(3)40-33)20-17-14-11-12-15-18-23-36(4,5)6;1-5-6-7-8-11-14-17-24-22-28(39-32(24)35)26-19-20-27(31-30(26)37-41-38-31)29-23-25(33(36)40-29)18-15-12-9-10-13-16-21-34(2,3)4;1-5-7-9-11-13-23(14-12-10-8-6-2)19-15-17(3)24-21(19)22-20(23)16-18(4)25-22;1-4-6-8-10-13-22(14-11-9-7-5-2)18-12-15-23-20(18)21-19(22)16-17(3)24-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;;;;;/h21-22,24-25H,7-20,23H2,1-6H3;19-20,22-23H,5-18,21H2,1-4H3;15-16H,5-14H2,1-4H3;12,16H,4-11,13-14H2,1-3H3;4*1-15H;2*1-10H;1-4H2;3*1H3
• InChIKey: GUJJKTDZYJOVMC-UHFFFAOYSA-N
• XLogP: 61.41
• TPSA: 94.93 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 71
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3870.18
LogP ≤ 5	61.41
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane) (CID 158368963) is 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane) is C1CCOC1.CCCCCCC1(CCCCCC)c2cc(C)sc2-c2sc(C)cc21.CCCCCCC1(CCCCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCC(C)(C)C)c(Br)s3)c3nsnc23)sc1Br.CCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCC(C)(C)C)c(C)s3)c3nsnc23)sc1C.O=[Si](c1ccccc1)c1ccccc1.O=[Si](c1ccccc1)c1ccccc1.[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 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)?

The InChIKey is GUJJKTDZYJOVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2S3.C34H46Br2N2S3.C23H34S2.C22H31S2.4C18H15P.2C12H10OSi.C4H8O.3CH3.Pd.Sn/c1-7-8-9-10-13-16-19-28-24-32(39-26(28)2)30-21-22-31(35-34(30)37-41-38-35)33-25-29(27(3)40-33)20-17-14-11-12-15-18-23-36(4,5)6;1-5-6-7-8-11-14-17-24-22-28(39-32(24)35)26-19-20-27(31-30(26)37-41-38-31)29-23-25(33(36)40-29)18-15-12-9-10-13-16-21-34(2,3)4;1-5-7-9-11-13-23(14-12-10-8-6-2)19-15-17(3)24-21(19)22-20(23)16-18(4)25-22;1-4-6-8-10-13-22(14-11-9-7-5-2)18-12-15-23-20(18)21-19(22)16-17(3)24-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-5-3-1;;;;;/h21-22,24-25H,7-20,23H2,1-6H3;19-20,22-23H,5-18,21H2,1-4H3;15-16H,5-14H2,1-4H3;12,16H,4-11,13-14H2,1-3H3;4*1-15H;2*1-10H;1-4H2;3*1H3;;.

What are the key properties of 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane)?

4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3870.18 g/mol, XLogP of 61.41, 71 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-bromo-4-(9,9-dimethyldecyl)thiophen-2-yl]-7-(5-bromo-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;7,7-dihexyl-4,10-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;(7,7-dihexyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;4-[4-(9,9-dimethyldecyl)-5-methylthiophen-2-yl]-7-(5-methyl-4-octylthiophen-2-yl)-2,1,3-benzothiadiazole;bis(oxo(diphenyl)silane);oxolane;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158368963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).