4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)

C91H124B2Br2N4O4P2PdS6 — CID 160815609

About 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) (PubChem CID 160815609) has the molecular formula C91H124B2Br2N4O4P2PdS6 and a molecular weight of 1880.22 g/mol. Its IUPAC name is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane).

Molecular Properties

• Compound Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)
• PubChem CID: 160815609
• Molecular Formula: C91H124B2Br2N4O4P2PdS6
• Molecular Weight: 1880.22 g/mol
• Exact Mass: 1876.50
• IUPAC Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)
• SMILES: C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CC1(C)c2cc3c(cc2-c2sc(Br)cc21)C(C)(C)c1cc(Br)sc1-3.Cc1cc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(-c2ccc(C)c4nsnc24)cc1C3(C)C.[Pd]
• InChI: InChI=1S/C28H24N2S3.C20H16Br2S2.C18H26B2N2O4S.2C12H27P.CH4.Pd/c1-13-7-8-15(24-23(13)29-33-30-24)22-12-21-26(32-22)17-11-18-16(10-19(17)28(21,5)6)25-20(27(18,3)4)9-14(2)31-25;1-19(2)11-5-10-12(6-9(11)17-13(19)7-15(21)23-17)20(3,4)14-8-16(22)24-18(10)14;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20;2*1-10(2,3)13(11(4,5)6)12(7,8)9;;/h7-12H,1-6H3;5-8H,1-4H3;9-10H,1-8H3;2*1-9H3;1H4
• InChIKey: SEWANEQWWAGRMF-UHFFFAOYSA-N
• XLogP: 29.31
• TPSA: 88.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.22
LogP ≤ 5	29.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)?

The IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) (CID 160815609) is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane).

What is the SMILES notation for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)?

The canonical SMILES for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) is C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CC1(C)c2cc3c(cc2-c2sc(Br)cc21)C(C)(C)c1cc(Br)sc1-3.Cc1cc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(-c2ccc(C)c4nsnc24)cc1C3(C)C.[Pd].

What is the InChIKey of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)?

The InChIKey is SEWANEQWWAGRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2S3.C20H16Br2S2.C18H26B2N2O4S.2C12H27P.CH4.Pd/c1-13-7-8-15(24-23(13)29-33-30-24)22-12-21-26(32-22)17-11-18-16(10-19(17)28(21,5)6)25-20(27(18,3)4)9-14(2)31-25;1-19(2)11-5-10-12(6-9(11)17-13(19)7-15(21)23-17)20(3,4)14-8-16(22)24-18(10)14;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20;2*1-10(2,3)13(11(4,5)6)12(7,8)9;;/h7-12H,1-6H3;5-8H,1-4H3;9-10H,1-8H3;2*1-9H3;1H4;.

What are the key properties of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)?

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) has a molecular weight of 1880.22 g/mol, XLogP of 29.31, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,15-dibromo-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane;7-methyl-4-(9,9,15,18,18-pentamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl)-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) is sourced from PubChem (CID 160815609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).