4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)

C203H211BrF6N8P4PdS16Si2Sn — CID 159144236

About 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)

4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) (PubChem CID 159144236) has the molecular formula C203H211BrF6N8P4PdS16Si2Sn and a molecular weight of 3875.14 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 159144236
• Molecular Formula: C203H211BrF6N8P4PdS16Si2Sn
• Molecular Weight: 3875.14 g/mol
• Exact Mass: 3870.79
• IUPAC Name: 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)
• SMILES: CCCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(Br)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)-c4sc([Sn](C)(C)C)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C64H71F3N4S8Si.C44H54FN2S5Si.C20H17BrF2N2S3.4C18H15P.3CH3.Pd.Sn/c1-7-13-17-19-23-40-25-27-45(72-40)47-30-29-44(74-47)42-33-43(65)54(60-59(42)68-78-69-60)50-34-52-63(76-50)64-53(80(52,36-38(11-5)21-15-9-3)37-39(12-6)22-16-10-4)35-51(77-64)56-58(67)57(66)55(61-62(56)71-79-70-61)49-32-31-48(75-49)46-28-26-41(73-46)24-20-18-14-8-2;1-6-11-14-15-18-31-19-20-35(49-31)36-22-21-34(50-36)32-25-33(45)40(42-41(32)46-52-47-42)37-26-39-44(51-37)43-38(23-24-48-43)53(39,27-29(9-4)16-12-7-2)28-30(10-5)17-13-8-3;1-2-3-4-5-6-11-7-8-12(26-11)13-9-10-14(27-13)15-17(22)18(23)16(21)20-19(15)24-28-25-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h25-35,38-39H,7-24,36-37H2,1-6H3;19-23,25-26,29-30H,6-18,27-28H2,1-5H3;7-10H,2-6H2,1H3;4*1-15H;3*1H3
• InChIKey: KILZSWTYPHBNJD-UHFFFAOYSA-N
• XLogP: 60.52
• TPSA: 103.12 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 68
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3875.14
LogP ≤ 5	60.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) (CID 159144236) is 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) is CCCCCCc1ccc(-c2ccc(-c3c(F)c(F)c(Br)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)-c4sc(-c6c(F)c(F)c(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)-c4sc([Sn](C)(C)C)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.[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-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

The InChIKey is KILZSWTYPHBNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71F3N4S8Si.C44H54FN2S5Si.C20H17BrF2N2S3.4C18H15P.3CH3.Pd.Sn/c1-7-13-17-19-23-40-25-27-45(72-40)47-30-29-44(74-47)42-33-43(65)54(60-59(42)68-78-69-60)50-34-52-63(76-50)64-53(80(52,36-38(11-5)21-15-9-3)37-39(12-6)22-16-10-4)35-51(77-64)56-58(67)57(66)55(61-62(56)71-79-70-61)49-32-31-48(75-49)46-28-26-41(73-46)24-20-18-14-8-2;1-6-11-14-15-18-31-19-20-35(49-31)36-22-21-34(50-36)32-25-33(45)40(42-41(32)46-52-47-42)37-26-39-44(51-37)43-38(23-24-48-43)53(39,27-29(9-4)16-12-7-2)28-30(10-5)17-13-8-3;1-2-3-4-5-6-11-7-8-12(26-11)13-9-10-14(27-13)15-17(22)18(23)16(21)20-19(15)24-28-25-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;;/h25-35,38-39H,7-24,36-37H2,1-6H3;19-23,25-26,29-30H,6-18,27-28H2,1-5H3;7-10H,2-6H2,1H3;4*1-15H;3*1H3;;.

What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane)?

4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) has a molecular weight of 3875.14 g/mol, XLogP of 60.52, 68 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4-bromo-5,6-difluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159144236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).