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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane)

C182H189Br2Cl4F8IN8P4Pd2S9 — CID 157188984

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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane) (PubChem CID 157188984) has the molecular formula C182H189Br2Cl4F8IN8P4Pd2S9 and a molecular weight of 3694.42 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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane)
• PubChem CID: 157188984
• Molecular Formula: C182H189Br2Cl4F8IN8P4Pd2S9
• Molecular Weight: 3694.42 g/mol
• Exact Mass: 3686.56
• 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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane)
• SMILES: Brc1c2c(c(Br)c3nsnc13)N=S=N2.C.CCCCCCCCCCC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C)cc6)s5)c5nsnc35)N=S=N4)s2)cc1.CCCCCCCCCCC(F)(F)c1ccc(-c2ccc(C)s2)cc1.CCCCCCCCCCC(F)(F)c1ccc(-c2cccs2)cc1.CCCCCCCCCCC(F)(F)c1ccc(I)cc1.Cc1cccs1.Cl[Pd]Cl.Cl[Pd]Cl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H36F2N4S4.C22H30F2S.C21H28F2S.4C18H15P.C17H25F2I.C6Br2N4S2.C5H6S.CH4.4ClH.2Pd/c1-3-4-5-6-7-8-9-10-23-38(39,40)27-17-15-26(16-18-27)29-20-22-31(46-29)33-36-34(41-47-43-36)32(35-37(33)44-48-42-35)30-21-19-28(45-30)25-13-11-24(2)12-14-25;1-3-4-5-6-7-8-9-10-17-22(23,24)20-14-12-19(13-15-20)21-16-11-18(2)25-21;1-2-3-4-5-6-7-8-9-16-21(22,23)19-14-12-18(13-15-19)20-11-10-17-24-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-14-17(18,19)15-10-12-16(20)13-11-15;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;1-5-3-2-4-6-5;;;;;;;/h11-22H,3-10,23H2,1-2H3;11-16H,3-10,17H2,1-2H3;10-15,17H,2-9,16H2,1H3;4*1-15H;10-13H,2-9,14H2,1H3;;2-4H,1H3;1H4;4*1H;;/q;;;;;;;;;;;;;;;2*+2/p-4
• InChIKey: APLWBNPXYKGSIX-UHFFFAOYSA-J
• XLogP: 60.60
• TPSA: 101.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 58
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3694.42
LogP ≤ 5	60.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane) (CID 157188984) 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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane) is Brc1c2c(c(Br)c3nsnc13)N=S=N2.C.CCCCCCCCCCC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C)cc6)s5)c5nsnc35)N=S=N4)s2)cc1.CCCCCCCCCCC(F)(F)c1ccc(-c2ccc(C)s2)cc1.CCCCCCCCCCC(F)(F)c1ccc(-c2cccs2)cc1.CCCCCCCCCCC(F)(F)c1ccc(I)cc1.Cc1cccs1.Cl[Pd]Cl.Cl[Pd]Cl.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 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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane)?

The InChIKey is APLWBNPXYKGSIX-UHFFFAOYSA-J. The full InChI is InChI=1S/C38H36F2N4S4.C22H30F2S.C21H28F2S.4C18H15P.C17H25F2I.C6Br2N4S2.C5H6S.CH4.4ClH.2Pd/c1-3-4-5-6-7-8-9-10-23-38(39,40)27-17-15-26(16-18-27)29-20-22-31(46-29)33-36-34(41-47-43-36)32(35-37(33)44-48-42-35)30-21-19-28(45-30)25-13-11-24(2)12-14-25;1-3-4-5-6-7-8-9-10-17-22(23,24)20-14-12-19(13-15-20)21-16-11-18(2)25-21;1-2-3-4-5-6-7-8-9-16-21(22,23)19-14-12-18(13-15-19)20-11-10-17-24-20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4-5-6-7-8-9-14-17(18,19)15-10-12-16(20)13-11-15;7-1-3-5(11-13-9-3)2(8)6-4(1)10-14-12-6;1-5-3-2-4-6-5;;;;;;;/h11-22H,3-10,23H2,1-2H3;11-16H,3-10,17H2,1-2H3;10-15,17H,2-9,16H2,1H3;4*1-15H;10-13H,2-9,14H2,1H3;;2-4H,1H3;1H4;4*1H;;/q;;;;;;;;;;;;;;;2*+2/p-4.

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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane) has a molecular weight of 3694.42 g/mol, XLogP of 60.60, 58 rotatable bonds, 0 hydrogen bond donors, and 15 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;bis(dichloropalladium);1-(1,1-difluoroundecyl)-4-iodobenzene;2-[4-(1,1-difluoroundecyl)phenyl]-5-methylthiophene;2-[4-(1,1-difluoroundecyl)phenyl]thiophene;2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene;methane;2-methylthiophene;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157188984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).