2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)

C92H91Br2Cl2N11O6P2PdS7 — CID 159166422

About 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)

2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) (PubChem CID 159166422) has the molecular formula C92H91Br2Cl2N11O6P2PdS7 and a molecular weight of 2070.36 g/mol. Its IUPAC name is 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane).

Molecular Properties

• Compound Name: 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)
• PubChem CID: 159166422
• Molecular Formula: C92H91Br2Cl2N11O6P2PdS7
• Molecular Weight: 2070.36 g/mol
• Exact Mass: 2065.15
• IUPAC Name: 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)
• SMILES: Brc1c2c(c(Br)c3nsnc13)N=S=N2.C.CCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.CCCCCCCCN1C(=O)c2cc(C)sc2C1=O.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H36N6O4S4.2C18H15P.C15H21NO2S.C6Br2N4S2.CH4.2ClH.Pd/c1-3-5-7-9-11-13-15-39-31(41)19-17-21(45-29(19)33(39)43)23-25-27(37-47-35-25)24(28-26(23)36-48-38-28)22-18-20-30(46-22)34(44)40(32(20)42)16-14-12-10-8-6-4-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-6-7-8-9-16-14(17)12-10-11(2)19-13(12)15(16)18;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;;;;/h17-18H,3-16H2,1-2H3;2*1-15H;10H,3-9H2,1-2H3;;1H4;2*1H;/q;;;;;;;;+2/p-2
• InChIKey: KLCYZOMZILIVPF-UHFFFAOYSA-L
• XLogP: 26.65
• TPSA: 213.14 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.36
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)?

The IUPAC name of 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) (CID 159166422) is 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane).

What is the SMILES notation for 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)?

The canonical SMILES for 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) is Brc1c2c(c(Br)c3nsnc13)N=S=N2.C.CCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.CCCCCCCCN1C(=O)c2cc(C)sc2C1=O.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)?

The InChIKey is KLCYZOMZILIVPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H36N6O4S4.2C18H15P.C15H21NO2S.C6Br2N4S2.CH4.2ClH.Pd/c1-3-5-7-9-11-13-15-39-31(41)19-17-21(45-29(19)33(39)43)23-25-27(37-47-35-25)24(28-26(23)36-48-38-28)22-18-20-30(46-22)34(44)40(32(20)42)16-14-12-10-8-6-4-2;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-5-6-7-8-9-16-14(17)12-10-11(2)19-13(12)15(16)18;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;;;;/h17-18H,3-16H2,1-2H3;2*1-15H;10H,3-9H2,1-2H3;;1H4;2*1H;/q;;;;;;;;+2/p-2.

What are the key properties of 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)?

2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) has a molecular weight of 2070.36 g/mol, XLogP of 26.65, 29 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;methane;2-methyl-5-octylthieno[2,3-c]pyrrole-4,6-dione;5-octyl-2-[8-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) is sourced from PubChem (CID 159166422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).