2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)

C204H226B2Br10F4O10P4Pd — CID 158739507

IUPAC2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C.CCCOC(=O)CCCCCCOc1cc(Br)cc(Br)c1.CCOC(=O)CCCCCCOc1cc(C)cc(-c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(-c4cc(F)c(-c5ccc6c(c5)C(CCCCCCBr)(CCCCCCBr)c5cc(C)ccc5-6)cc4F)ccc2-3)c1.Fc1cc(Br)c(F)cc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C73H88Br4F2O3.C37H54B2Br2O4.4C18H15P.C16H22Br2O3.C6H2Br2F2.Pd/c1-4-81-71(80)25-15-5-14-24-42-82-58-44-53(3)43-57(46-58)54-27-31-60-62-33-29-56(49-68(62)73(66(60)47-54,36-18-8-12-22-40-76)37-19-9-13-23-41-77)64-51-69(78)63(50-70(64)79)55-28-32-61-59-30-26-52(2)45-65(59)72(67(61)48-55,34-16-6-10-20-38-74)35-17-7-11-21-39-75;1-33(2)34(3,4)43-38(42-33)27-17-19-29-30-20-18-28(39-44-35(5,6)36(7,8)45-39)26-32(30)37(31(29)25-27,21-13-9-11-15-23-40)22-14-10-12-16-24-41;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-21-16(19)7-5-3-4-6-9-20-15-11-13(17)10-14(18)12-15;7-3-1-5(9)4(8)2-6(3)10;/h26-33,43-51H,4-25,34-42H2,1-3H3;17-20,25-26H,9-16,21-24H2,1-8H3;4*1-15H;10-12H,2-9H2,1H3;1-2H;
InChIKeyIMCMXMONWWUZSP-UHFFFAOYSA-N
MW3965.01 g/mol
LogP55.39
Rot. Bonds72

About 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)

2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane) (PubChem CID 158739507) has the molecular formula C204H226B2Br10F4O10P4Pd and a molecular weight of 3965.01 g/mol. Its IUPAC name is 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)
PubChem CID158739507
Molecular FormulaC204H226B2Br10F4O10P4Pd
Molecular Weight3965.01 g/mol
Exact Mass3952.71
IUPAC Name2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C.CCCOC(=O)CCCCCCOc1cc(Br)cc(Br)c1.CCOC(=O)CCCCCCOc1cc(C)cc(-c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(-c4cc(F)c(-c5ccc6c(c5)C(CCCCCCBr)(CCCCCCBr)c5cc(C)ccc5-6)cc4F)ccc2-3)c1.Fc1cc(Br)c(F)cc1Br.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C73H88Br4F2O3.C37H54B2Br2O4.4C18H15P.C16H22Br2O3.C6H2Br2F2.Pd/c1-4-81-71(80)25-15-5-14-24-42-82-58-44-53(3)43-57(46-58)54-27-31-60-62-33-29-56(49-68(62)73(66(60)47-54,36-18-8-12-22-40-76)37-19-9-13-23-41-77)64-51-69(78)63(50-70(64)79)55-28-32-61-59-30-26-52(2)45-65(59)72(67(61)48-55,34-16-6-10-20-38-74)35-17-7-11-21-39-75;1-33(2)34(3,4)43-38(42-33)27-17-19-29-30-20-18-28(39-44-35(5,6)36(7,8)45-39)26-32(30)37(31(29)25-27,21-13-9-11-15-23-40)22-14-10-12-16-24-41;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-21-16(19)7-5-3-4-6-9-20-15-11-13(17)10-14(18)12-15;7-3-1-5(9)4(8)2-6(3)10;/h26-33,43-51H,4-25,34-42H2,1-3H3;17-20,25-26H,9-16,21-24H2,1-8H3;4*1-15H;10-12H,2-9H2,1H3;1-2H;
InChIKeyIMCMXMONWWUZSP-UHFFFAOYSA-N
XLogP55.39
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds72
Heavy Atoms235
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003965.01
LogP ≤ 555.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
CID 171591073
bis(2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene);bis(4-bromo-1-iodo-2-methylbenzene);bis(dichloropalladium);bis(2-[9,9-dihexyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);tetrakis(triphenylphosphane)
CID 159271884
[6-[4-[4-[4-[9,9-bis[3-(2-methoxyethoxy)propyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-2,5-difluorophenyl]phenoxy]butylamino]-6-oxohexyl]azaniumylideneazanide
CID 169012641
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160812162
N,N-bis(4-bromophenyl)-4-[3-(furan-2-ylmethoxy)propoxy]aniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N-[4-[3-(furan-2-ylmethoxy)propoxy]phenyl]-4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]aniline;phosphanylphosphane
CID 158348245
2,5-dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
dimethyl 2,5-bis(9,9-dioctylfluoren-2-yl)benzene-1,4-dicarboxylate;dimethyl 2,5-dibromobenzene-1,4-dicarboxylate;10,27-dimethyl-7,7,24,24-tetraoctyl-17,17,34,34-tetrakis(4-octylphenyl)nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaene;2-(9,9-dioctylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162208664
6-bromonaphthalen-2-ol;dichloropalladium;6-(9,9-dimethylfluoren-2-yl)naphthalen-2-ol;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;9,9-dimethyl-2-(6-methylnaphthalen-2-yl)fluorene;trifluoromethylsulfonyl trifluoromethanesulfonate;bis(triphenylphosphane)
CID 159078706
butyl 3-[8-[9-[8-(3-butoxy-3-oxopropyl)sulfanyloctyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]octylsulfanyl]propanoate
CID 153467099
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)?
The IUPAC name of 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane) (CID 158739507) is 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane).
What is the SMILES notation for 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)?
The canonical SMILES for 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C.CCCOC(=O)CCCCCCOc1cc(Br)cc(Br)c1.CCOC(=O)CCCCCCOc1cc(C)cc(-c2ccc3c(c2)C(CCCCCCBr)(CCCCCCBr)c2cc(-c4cc(F)c(-c5ccc6c(c5)C(CCCCCCBr)(CCCCCCBr)c5cc(C)ccc5-6)cc4F)ccc2-3)c1.Fc1cc(Br)c(F)cc1Br.[Pd].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-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)?
The InChIKey is IMCMXMONWWUZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H88Br4F2O3.C37H54B2Br2O4.4C18H15P.C16H22Br2O3.C6H2Br2F2.Pd/c1-4-81-71(80)25-15-5-14-24-42-82-58-44-53(3)43-57(46-58)54-27-31-60-62-33-29-56(49-68(62)73(66(60)47-54,36-18-8-12-22-40-76)37-19-9-13-23-41-77)64-51-69(78)63(50-70(64)79)55-28-32-61-59-30-26-52(2)45-65(59)72(67(61)48-55,34-16-6-10-20-38-74)35-17-7-11-21-39-75;1-33(2)34(3,4)43-38(42-33)27-17-19-29-30-20-18-28(39-44-35(5,6)36(7,8)45-39)26-32(30)37(31(29)25-27,21-13-9-11-15-23-40)22-14-10-12-16-24-41;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-21-16(19)7-5-3-4-6-9-20-15-11-13(17)10-14(18)12-15;7-3-1-5(9)4(8)2-6(3)10;/h26-33,43-51H,4-25,34-42H2,1-3H3;17-20,25-26H,9-16,21-24H2,1-8H3;4*1-15H;10-12H,2-9H2,1H3;1-2H;.
What are the key properties of 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane)?
2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane) has a molecular weight of 3965.01 g/mol, XLogP of 55.39, 72 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(6-bromohexyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1,4-dibromo-2,5-difluorobenzene;ethyl 7-[3-[7-[4-[9,9-bis(6-bromohexyl)-7-methylfluoren-2-yl]-2,5-difluorophenyl]-9,9-bis(6-bromohexyl)fluoren-2-yl]-5-methylphenoxy]heptanoate;palladium;propyl 7-(3,5-dibromophenoxy)heptanoate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158739507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).