4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane

C144H199Br2N6PS11Sn4 — CID 158640993

About 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane

4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane (PubChem CID 158640993) has the molecular formula C144H199Br2N6PS11Sn4 and a molecular weight of 3032.58 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane.

Molecular Properties

• Compound Name: 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane
• PubChem CID: 158640993
• Molecular Formula: C144H199Br2N6PS11Sn4
• Molecular Weight: 3032.58 g/mol
• Exact Mass: 3032.69
• IUPAC Name: 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane
• SMILES: Brc1ccc(Br)c2nsnc12.C.C.CCCCC(CC)CC1(CC(CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCC1(CCCCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(C)cc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)cc21.CCCCCCC1(CCCCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C60H74N4S6.C25H36S2.C21H28S2.C18H15P.C6H2Br2N2S.2CH4.12CH3.4Sn/c1-9-15-19-21-29-59(30-22-20-16-10-2)45-32-48(41-26-25-37(7)51-52(41)62-69-61-51)66-56(45)57-46(59)33-49(67-57)42-27-28-43(54-53(42)63-70-64-54)50-34-47-58(68-50)55-44(31-38(8)65-55)60(47,35-39(13-5)23-17-11-3)36-40(14-6)24-18-12-4;1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)21-13-15-26-23(21)24-22(25)14-16-27-24;1-3-5-7-9-13-21(14-10-8-6-4-2)17-11-15-22-19(17)20-18(21)12-16-23-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-3-1-2-4(8)6-5(3)9-11-10-6;;;;;;;;;;;;;;;;;;/h25-28,31-34,39-40H,9-24,29-30,35-36H2,1-8H3;13-14,19-20H,5-12,17-18H2,1-4H3;11-12H,3-10,13-14H2,1-2H3;1-15H;1-2H;2*1H4;12*1H3
• InChIKey: IAJOBYDTHNFITM-UHFFFAOYSA-N
• XLogP: 48.67
• TPSA: 77.34 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 54
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3032.58
LogP ≤ 5	48.67
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane?

The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane (CID 158640993) is 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane.

What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane?

The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane is Brc1ccc(Br)c2nsnc12.C.C.CCCCC(CC)CC1(CC(CC)CCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCC1(CCCCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(C)cc4C5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)cc21.CCCCCCC1(CCCCCC)c2cc([Sn](C)(C)C)sc2-c2sc([Sn](C)(C)C)cc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane?

The InChIKey is IAJOBYDTHNFITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N4S6.C25H36S2.C21H28S2.C18H15P.C6H2Br2N2S.2CH4.12CH3.4Sn/c1-9-15-19-21-29-59(30-22-20-16-10-2)45-32-48(41-26-25-37(7)51-52(41)62-69-61-51)66-56(45)57-46(59)33-49(67-57)42-27-28-43(54-53(42)63-70-64-54)50-34-47-58(68-50)55-44(31-38(8)65-55)60(47,35-39(13-5)23-17-11-3)36-40(14-6)24-18-12-4;1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)21-13-15-26-23(21)24-22(25)14-16-27-24;1-3-5-7-9-13-21(14-10-8-6-4-2)17-11-15-22-19(17)20-18(21)12-16-23-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-3-1-2-4(8)6-5(3)9-11-10-6;;;;;;;;;;;;;;;;;;/h25-28,31-34,39-40H,9-24,29-30,35-36H2,1-8H3;13-14,19-20H,5-12,17-18H2,1-4H3;11-12H,3-10,13-14H2,1-2H3;1-15H;1-2H;2*1H4;12*1H3;;;;.

What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane?

4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane has a molecular weight of 3032.58 g/mol, XLogP of 48.67, 54 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[7,7-dihexyl-10-(7-methyl-2,1,3-benzothiadiazol-4-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole;[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;4,7-dibromo-2,1,3-benzothiadiazole;(7,7-dihexyl-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-trimethylstannane;methane;triphenylphosphane is sourced from PubChem (CID 158640993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).