4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)

C158H167B2Br3Ge2N4O4P4PdS10 — CID 158078060

About 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) (PubChem CID 158078060) has the molecular formula C158H167B2Br3Ge2N4O4P4PdS10 and a molecular weight of 3143.64 g/mol. Its IUPAC name is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 158078060
• Molecular Formula: C158H167B2Br3Ge2N4O4P4PdS10
• Molecular Weight: 3143.64 g/mol
• Exact Mass: 3140.43
• IUPAC Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)
• SMILES: CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCc1csc(-c2cc(CCCCCC)c(Br)s2)c1.CCCCCCc1csc(-c2cc(CCCCCC)c(Cc3ccc(-c4cc5c(s4)-c4sc(C)cc4[Ge]5(C)C)c4nsnc34)s2)c1.C[Ge]1(C)c2cc(Br)sc2-c2sc(Br)cc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H44GeN2S5.C20H29BrS2.C18H26B2N2O4S.4C18H15P.C10H8Br2GeS2.Pd/c1-6-8-10-12-14-25-19-33(42-23-25)34-20-26(15-13-11-9-7-2)31(44-34)21-27-16-17-28(36-35(27)40-46-41-36)32-22-30-38(45-32)37-29(39(30,4)5)18-24(3)43-37;1-3-5-7-9-11-16-13-18(22-15-16)19-14-17(20(21)23-19)12-10-8-6-4-2;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)5-3-7(11)14-9(5)10-6(13)4-8(12)15-10;/h16-20,22-23H,6-15,21H2,1-5H3;13-15H,3-12H2,1-2H3;9-10H,1-8H3;4*1-15H;3-4H,1-2H3
• InChIKey: FMPNPUGSVLLUDZ-UHFFFAOYSA-N
• XLogP: 40.91
• TPSA: 88.48 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3143.64
LogP ≤ 5	40.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) (CID 158078060) is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCc1csc(-c2cc(CCCCCC)c(Br)s2)c1.CCCCCCc1csc(-c2cc(CCCCCC)c(Cc3ccc(-c4cc5c(s4)-c4sc(C)cc4[Ge]5(C)C)c4nsnc34)s2)c1.C[Ge]1(C)c2cc(Br)sc2-c2sc(Br)cc21.[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 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

The InChIKey is FMPNPUGSVLLUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44GeN2S5.C20H29BrS2.C18H26B2N2O4S.4C18H15P.C10H8Br2GeS2.Pd/c1-6-8-10-12-14-25-19-33(42-23-25)34-20-26(15-13-11-9-7-2)31(44-34)21-27-16-17-28(36-35(27)40-46-41-36)32-22-30-38(45-32)37-29(39(30,4)5)18-24(3)43-37;1-3-5-7-9-11-16-13-18(22-15-16)19-14-17(20(21)23-19)12-10-8-6-4-2;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2)5-3-7(11)14-9(5)10-6(13)4-8(12)15-10;/h16-20,22-23H,6-15,21H2,1-5H3;13-15H,3-12H2,1-2H3;9-10H,1-8H3;4*1-15H;3-4H,1-2H3;.

What are the key properties of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3143.64 g/mol, XLogP of 40.91, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;2-bromo-3-hexyl-5-(4-hexylthiophen-2-yl)thiophene;4,10-dibromo-7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;7-[[3-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]methyl]-4-(7,7,10-trimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158078060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).