4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)

C223H380B2Br2N4O4P2PdS8 — CID 160756686

IUPAC4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)
SMILESC.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.CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc3c4c(ccc3c21)-c1sc(C)cc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(Br)sc2-c2sc3c4c(ccc3c21)-c1sc(Br)cc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.[Pd]
InChIInChI=1S/C94H152N2S4.C86H144Br2S3.C18H26B2N2O4S.2C12H27P.CH4.Pd/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-71-93(72-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)82-75-78(6)97-89(82)80-69-70-81-86-92(99-90(81)85(80)93)91-83(76-84(98-91)79-68-67-77(5)87-88(79)96-100-95-87)94(86,73-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)74-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4;1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-85(68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-71-77(87)89-81(75)73-65-66-74-80-84(91-82(74)79(73)85)83-76(72-78(88)90-83)86(80,69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;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;;/h67-70,75-76H,7-66,71-74H2,1-6H3;65-66,71-72H,5-64,67-70H2,1-4H3;9-10H,1-8H3;2*1-9H3;1H4;
InChIKeyRXNHPOZDGVMBPX-UHFFFAOYSA-N
MW3787.85 g/mol
LogP81.67
Rot. Bonds131

About 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) (PubChem CID 160756686) has the molecular formula C223H380B2Br2N4O4P2PdS8 and a molecular weight of 3787.85 g/mol. Its IUPAC name is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane).

Molecular Properties

Compound Name4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)
PubChem CID160756686
Molecular FormulaC223H380B2Br2N4O4P2PdS8
Molecular Weight3787.85 g/mol
Exact Mass3782.45
IUPAC Name4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)
SMILESC.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.CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc3c4c(ccc3c21)-c1sc(C)cc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(Br)sc2-c2sc3c4c(ccc3c21)-c1sc(Br)cc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.[Pd]
InChIInChI=1S/C94H152N2S4.C86H144Br2S3.C18H26B2N2O4S.2C12H27P.CH4.Pd/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-71-93(72-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)82-75-78(6)97-89(82)80-69-70-81-86-92(99-90(81)85(80)93)91-83(76-84(98-91)79-68-67-77(5)87-88(79)96-100-95-87)94(86,73-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)74-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4;1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-85(68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-71-77(87)89-81(75)73-65-66-74-80-84(91-82(74)79(73)85)83-76(72-78(88)90-83)86(80,69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;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;;/h67-70,75-76H,7-66,71-74H2,1-6H3;65-66,71-72H,5-64,67-70H2,1-4H3;9-10H,1-8H3;2*1-9H3;1H4;
InChIKeyRXNHPOZDGVMBPX-UHFFFAOYSA-N
XLogP81.67
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds131
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003787.85
LogP ≤ 581.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) with MolForge

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Related Compounds

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
4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161367441
4,7-bis(4-bromo-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4-[8,8-didodecyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(8,8-didodecyl-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 162060465
7-methyl-4-[3,3,14,14-tetrakis(2-ethylhexyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole
CID 129151110
4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 158672268
7-methyl-4-[16-methyl-9,9,19,19-tetra(pentadecyl)-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 90084929
4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(4-methyl-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole
CID 88855352
4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;4,10-dibromo-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 162084562
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
7-methyl-4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-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
CID 118457211
5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
CID 156682550
3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
CID 129151125

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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) (CID 160756686) is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-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.CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(-c3ccc(C)c4nsnc34)sc2-c2sc3c4c(ccc3c21)-c1sc(C)cc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCC)c2cc(Br)sc2-c2sc3c4c(ccc3c21)-c1sc(Br)cc1C4(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC.[Pd].
What is the InChIKey of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane)?
The InChIKey is RXNHPOZDGVMBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H152N2S4.C86H144Br2S3.C18H26B2N2O4S.2C12H27P.CH4.Pd/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-71-93(72-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)82-75-78(6)97-89(82)80-69-70-81-86-92(99-90(81)85(80)93)91-83(76-84(98-91)79-68-67-77(5)87-88(79)96-100-95-87)94(86,73-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)74-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4;1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-85(68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)75-71-77(87)89-81(75)73-65-66-74-80-84(91-82(74)79(73)85)83-76(72-78(88)90-83)86(80,69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;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;;/h67-70,75-76H,7-66,71-74H2,1-6H3;65-66,71-72H,5-64,67-70H2,1-4H3;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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) has a molecular weight of 3787.85 g/mol, XLogP of 81.67, 131 rotatable bonds, 0 hydrogen bond donors, and 16 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;6,17-dibromo-3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene;methane;7-methyl-4-[3,3,14,14-tetra(heptadecyl)-6-methyl-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaen-17-yl]-2,1,3-benzothiadiazole;palladium;bis(tritert-butylphosphane) is sourced from PubChem (CID 160756686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).