4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium

C156H191B3Br3ClN4O6PPd+ — CID 158139135

IUPAC4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.Brc1ccccc1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CCC.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cc21.Cl[Pd+].OB(O)c1ccccc1.[CH3-]
InChIInChI=1S/C63H64N2.C37H56B2O4.C22H14Br2N2.C18H33P.C6H7BO2.C6H5Br.C3H8.CH3.ClH.Pd/c1-3-5-7-9-11-22-42-63(43-23-12-10-8-6-4-2)58-44-54(48-26-18-14-19-27-48)38-40-56(58)57-41-39-55(45-59(57)63)50-32-36-52(37-33-50)61-46-60(64-62(65-61)53-28-20-15-21-29-53)51-34-30-49(31-35-51)47-24-16-13-17-25-47;1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-3-2;;;/h13-21,24-41,44-46H,3-12,22-23,42-43H2,1-2H3;19-22,25-26H,11-18,23-24H2,1-10H3;1-14H;16-18H,1-15H2;1-5,8-9H;1-5H;3H2,1-2H3;1H3;1H;/q;;;;;;;-1;;+2
InChIKeyOWWZIKKDELSACA-UHFFFAOYSA-N
MW2663.26 g/mol
LogP44.31
Rot. Bonds39

About 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium

4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium (PubChem CID 158139135) has the molecular formula C156H191B3Br3ClN4O6PPd+ and a molecular weight of 2663.26 g/mol. Its IUPAC name is 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium.

Molecular Properties

Compound Name4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium
PubChem CID158139135
Molecular FormulaC156H191B3Br3ClN4O6PPd+
Molecular Weight2663.26 g/mol
Exact Mass2658.10
IUPAC Name4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.Brc1ccccc1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CCC.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cc21.Cl[Pd+].OB(O)c1ccccc1.[CH3-]
InChIInChI=1S/C63H64N2.C37H56B2O4.C22H14Br2N2.C18H33P.C6H7BO2.C6H5Br.C3H8.CH3.ClH.Pd/c1-3-5-7-9-11-22-42-63(43-23-12-10-8-6-4-2)58-44-54(48-26-18-14-19-27-48)38-40-56(58)57-41-39-55(45-59(57)63)50-32-36-52(37-33-50)61-46-60(64-62(65-61)53-28-20-15-21-29-53)51-34-30-49(31-35-51)47-24-16-13-17-25-47;1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-3-2;;;/h13-21,24-41,44-46H,3-12,22-23,42-43H2,1-2H3;19-22,25-26H,11-18,23-24H2,1-10H3;1-14H;16-18H,1-15H2;1-5,8-9H;1-5H;3H2,1-2H3;1H3;1H;/q;;;;;;;-1;;+2
InChIKeyOWWZIKKDELSACA-UHFFFAOYSA-N
XLogP44.31
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms175
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002663.26
LogP ≤ 544.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium with MolForge

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Related Compounds

2-Bromo-9,9-difluorofluorene;4-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 161525609
2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine
CID 147802789
2-(9,9-Diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 152851960
2-(3-Bromophenyl)-4,6-diphenylpyrimidine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;methane
CID 157065939
CID 157107555
CID 157107555
potassium;3-bromo-9H-fluorene;2-(4-bromophenyl)-4,6-diphenylpyrimidine;4,6-diphenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;2-[4-(9H-fluoren-3-yl)phenyl]-4,6-diphenylpyrimidine;hydride;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 157171989
2-Chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride
CID 157277639
Boranuide;4-(4-bromophenyl)-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidine;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157288324
CID 157350788
CID 157350788
2-Chloro-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;palladium;4,4,5,5-tetramethyl-2-(9,9'-spirobi[fluorene]-3-yl)-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 157395699
2,4-Bis(4-fluoranthen-3-ylphenyl)-5,6-diphenylpyrimidine;3-bromofluoranthene;4,5-diphenyl-2,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157506913
2-Chloro-4,6-diphenylpyrimidine;2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157519158

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium?
The IUPAC name of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium (CID 158139135) is 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium.
What is the SMILES notation for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium?
The canonical SMILES for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium is Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.Brc1ccccc1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CCC.CCCCCCC1(CCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cc21.Cl[Pd+].OB(O)c1ccccc1.[CH3-].
What is the InChIKey of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium?
The InChIKey is OWWZIKKDELSACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64N2.C37H56B2O4.C22H14Br2N2.C18H33P.C6H7BO2.C6H5Br.C3H8.CH3.ClH.Pd/c1-3-5-7-9-11-22-42-63(43-23-12-10-8-6-4-2)58-44-54(48-26-18-14-19-27-48)38-40-56(58)57-41-39-55(45-59(57)63)50-32-36-52(37-33-50)61-46-60(64-62(65-61)53-28-20-15-21-29-53)51-34-30-49(31-35-51)47-24-16-13-17-25-47;1-11-13-15-17-23-37(24-18-16-14-12-2)31-25-27(38-40-33(3,4)34(5,6)41-38)19-21-29(31)30-22-20-28(26-32(30)37)39-42-35(7,8)36(9,10)43-39;23-18-10-6-15(7-11-18)20-14-21(16-8-12-19(24)13-9-16)26-22(25-20)17-4-2-1-3-5-17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6;1-3-2;;;/h13-21,24-41,44-46H,3-12,22-23,42-43H2,1-2H3;19-22,25-26H,11-18,23-24H2,1-10H3;1-14H;16-18H,1-15H2;1-5,8-9H;1-5H;3H2,1-2H3;1H3;1H;/q;;;;;;;-1;;+2.
What are the key properties of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium?
4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium has a molecular weight of 2663.26 g/mol, XLogP of 44.31, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;bromobenzene;carbanide;chloropalladium(1+);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;4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine;phenylboronic acid;propane;tricyclohexylphosphanium is sourced from PubChem (CID 158139135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).