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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)

C103H111Br2Cl2N11O6P2PdS7 — CID 160896172

IUPAC2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)
SMILESBrc1c2c(c(Br)c3nsnc13)N=S=N2.CCCCCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.CCCCCCCCCCCCN1C(=O)c2cc(C)sc2C1=O.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H52N6O4S4.C19H29NO2S.2C18H15P.C6Br2N4S2.2ClH.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(49)27-25-29(53-37(27)41(47)51)31-33-35(45-55-43-33)32(36-34(31)44-56-46-36)30-26-28-38(54-30)42(52)48(40(28)50)24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-20-18(21)16-14-15(2)23-17(16)19(20)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;;;/h25-26H,3-24H2,1-2H3;14H,3-13H2,1-2H3;2*1-15H;;2*1H;/q;;;;;;;+2/p-2
InChIKeySOXAPBNZGMDALA-UHFFFAOYSA-L
MW2222.64 g/mol
LogP30.69
Rot. Bonds41

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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) (PubChem CID 160896172) has the molecular formula C103H111Br2Cl2N11O6P2PdS7 and a molecular weight of 2222.64 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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane).

Molecular Properties

Compound Name2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)
PubChem CID160896172
Molecular FormulaC103H111Br2Cl2N11O6P2PdS7
Molecular Weight2222.64 g/mol
Exact Mass2217.30
IUPAC Name2,8-dibromo-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;dichloropalladium;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)
SMILESBrc1c2c(c(Br)c3nsnc13)N=S=N2.CCCCCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.CCCCCCCCCCCCN1C(=O)c2cc(C)sc2C1=O.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H52N6O4S4.C19H29NO2S.2C18H15P.C6Br2N4S2.2ClH.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(49)27-25-29(53-37(27)41(47)51)31-33-35(45-55-43-33)32(36-34(31)44-56-46-36)30-26-28-38(54-30)42(52)48(40(28)50)24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-20-18(21)16-14-15(2)23-17(16)19(20)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;;;/h25-26H,3-24H2,1-2H3;14H,3-13H2,1-2H3;2*1-15H;;2*1H;/q;;;;;;;+2/p-2
InChIKeySOXAPBNZGMDALA-UHFFFAOYSA-L
XLogP30.69
TPSA213.14 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002222.64
LogP ≤ 530.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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'}

Analyze 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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) with MolForge

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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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) (CID 160896172) 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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) is Brc1c2c(c(Br)c3nsnc13)N=S=N2.CCCCCCCCCCCCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(CCCCCCCCCCCC)C6=O)c5nsnc35)N=S=N4)sc2C1=O.CCCCCCCCCCCCN1C(=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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane)?
The InChIKey is SOXAPBNZGMDALA-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H52N6O4S4.C19H29NO2S.2C18H15P.C6Br2N4S2.2ClH.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-47-39(49)27-25-29(53-37(27)41(47)51)31-33-35(45-55-43-33)32(36-34(31)44-56-46-36)30-26-28-38(54-30)42(52)48(40(28)50)24-22-20-18-16-14-12-10-8-6-4-2;1-3-4-5-6-7-8-9-10-11-12-13-20-18(21)16-14-15(2)23-17(16)19(20)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;;;/h25-26H,3-24H2,1-2H3;14H,3-13H2,1-2H3;2*1-15H;;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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) has a molecular weight of 2222.64 g/mol, XLogP of 30.69, 41 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;5-dodecyl-2-[8-(5-dodecyl-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;5-dodecyl-2-methylthieno[2,3-c]pyrrole-4,6-dione;bis(triphenylphosphane) is sourced from PubChem (CID 160896172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).