lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid

C123H86BBr2LiN4O2 — CID 158381937

IUPAClithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[CH2-]CCC.[Li+].c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H30N2.C25H17BO2.C25H15Br.C22H15BrN2.C4H9.Li/c1-3-14-31(15-4-1)44-30-45(49-46(48-44)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-39-38-22-9-12-25-42(38)47(43(39)29-34)40-23-10-7-20-36(40)37-21-8-11-24-41(37)47;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;1-3-4-2;/h1-30H;1-15,27-28H;1-15H;1-15H;1,3-4H2,2H3;/q;;;;-1;+1
InChIKeyOAKKSKJOLOCCSV-UHFFFAOYSA-N
MW1829.63 g/mol
LogP26.86
Rot. Bonds9

About lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid

lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid (PubChem CID 158381937) has the molecular formula C123H86BBr2LiN4O2 and a molecular weight of 1829.63 g/mol. Its IUPAC name is lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid.

Molecular Properties

Compound Namelithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid
PubChem CID158381937
Molecular FormulaC123H86BBr2LiN4O2
Molecular Weight1829.63 g/mol
Exact Mass1826.54
IUPAC Namelithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[CH2-]CCC.[Li+].c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H30N2.C25H17BO2.C25H15Br.C22H15BrN2.C4H9.Li/c1-3-14-31(15-4-1)44-30-45(49-46(48-44)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-39-38-22-9-12-25-42(38)47(43(39)29-34)40-23-10-7-20-36(40)37-21-8-11-24-41(37)47;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;1-3-4-2;/h1-30H;1-15,27-28H;1-15H;1-15H;1,3-4H2,2H3;/q;;;;-1;+1
InChIKeyOAKKSKJOLOCCSV-UHFFFAOYSA-N
XLogP26.86
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001829.63
LogP ≤ 526.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid 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
4-(4-Bromophenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 58028702
2-(9,9'-Spirobi[fluorene]-2-yl)-4,6-bis(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 58273828
2,4,6-Tris(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 58814316
2,4,6-Tri(spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl)pyrimidine
CID 58814390
2-[7-[7-[7-(4,6-Dinaphthalen-1-ylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 58881163
4-[7-[3-[7-(2,6-Diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-2,6-diphenylpyrimidine
CID 58943235
2-[7-[3-[7-(2,6-Diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 58943596
2-[7-[4-[7-(4,6-Dimethylpyrimidin-2-yl)-9,9-dioctylfluoren-2-yl]-2,5-dihexylphenyl]-9,9-dioctylfluoren-2-yl]-4,6-dimethylpyrimidine
CID 59155445
2-(3-Bromo-5-(9,9-dimethyl-9H-fluoren-2-yl)phenyl)-4,6-diphenylpyrimidine
CID 68190387
2,4,6-Tri(spiro[cyclopentane-1,9'-fluorene]-2'-yl)pyrimidine
CID 71215635
2-[2',7'-Ditert-butyl-7-(4,6-diphenylpyrimidin-2-yl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenylpyrimidine
CID 71276700

Frequently Asked Questions

What is the IUPAC name of lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid?
The IUPAC name of lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid (CID 158381937) is lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid.
What is the SMILES notation for lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid?
The canonical SMILES for lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid is Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[CH2-]CCC.[Li+].c1ccc(-c2cc(-c3cccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid?
The InChIKey is OAKKSKJOLOCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2.C25H17BO2.C25H15Br.C22H15BrN2.C4H9.Li/c1-3-14-31(15-4-1)44-30-45(49-46(48-44)32-16-5-2-6-17-32)35-19-13-18-33(28-35)34-26-27-39-38-22-9-12-25-42(38)47(43(39)29-34)40-23-10-7-20-36(40)37-21-8-11-24-41(37)47;27-26(28)16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;26-16-13-14-20-19-9-3-6-12-23(19)25(24(20)15-16)21-10-4-1-7-17(21)18-8-2-5-11-22(18)25;23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;1-3-4-2;/h1-30H;1-15,27-28H;1-15H;1-15H;1,3-4H2,2H3;/q;;;;-1;+1.
What are the key properties of lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid?
lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid has a molecular weight of 1829.63 g/mol, XLogP of 26.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-(3-bromophenyl)-2,6-diphenylpyrimidine;2-bromo-9,9'-spirobi[fluorene];butane;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;9,9'-spirobi[fluorene]-2-ylboronic acid is sourced from PubChem (CID 158381937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).