4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C60H50BBr3N6O2 — CID 157195075

IUPAC4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1cc(-c2cccnc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Brc1cc(Br)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccnc2)OC1(C)C.[H][2H]
InChIInChI=1S/C27H18BrN3.C22H14Br2N2.C11H16BNO2.H2/c28-24-15-22(21-12-7-13-29-18-21)14-23(16-24)26-17-25(19-8-3-1-4-9-19)30-27(31-26)20-10-5-2-6-11-20;23-18-11-17(12-19(24)13-18)21-14-20(15-7-3-1-4-8-15)25-22(26-21)16-9-5-2-6-10-16;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;/h1-18H;1-14H;5-8H,1-4H3;1H/i;;;1+1
InChIKeyAQDNIGCMLMMVJB-SGNQUONSSA-N
MW1138.63 g/mol
LogP15.93
Rot. Bonds8

About 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157195075) has the molecular formula C60H50BBr3N6O2 and a molecular weight of 1138.63 g/mol. Its IUPAC name is 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157195075
Molecular FormulaC60H50BBr3N6O2
Molecular Weight1138.63 g/mol
Exact Mass1135.17
IUPAC Name4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1cc(-c2cccnc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Brc1cc(Br)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccnc2)OC1(C)C.[H][2H]
InChIInChI=1S/C27H18BrN3.C22H14Br2N2.C11H16BNO2.H2/c28-24-15-22(21-12-7-13-29-18-21)14-23(16-24)26-17-25(19-8-3-1-4-9-19)30-27(31-26)20-10-5-2-6-11-20;23-18-11-17(12-19(24)13-18)21-14-20(15-7-3-1-4-8-15)25-22(26-21)16-9-5-2-6-10-16;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;/h1-18H;1-14H;5-8H,1-4H3;1H/i;;;1+1
InChIKeyAQDNIGCMLMMVJB-SGNQUONSSA-N
XLogP15.93
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.63
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

2-Bromo-3-fluoro-4-iodo-6-methylpyridine;5-(2-bromo-3-fluoro-6-methyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine
CID 157523361
5-(3-Bromophenyl)-7-[6-[4-[(2-methylpropan-2-yl)oxyimino]piperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 88262304
4-(3,5-Dibromophenyl)-2-phenyl-6-(4-(pyridin-3-yl)phenyl)pyrimidine
CID 121422995
5-[3-Bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[c][2,7]naphthyridine
CID 129200755
4-(3-Bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine
CID 129289354
4-[3-(3,5-Dibromophenyl)-5-(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)phenyl]-2-pyridin-2-yl-6-pyridin-3-ylpyrimidine
CID 129291736
4-(3,5-Dibromophenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262354
4-(3,5-Dibromophenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130262723
4-(3,5-Dibromophenyl)-6-(4-phenylphenyl)-2-pyridin-3-ylpyrimidine
CID 130446773
4-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]-6-(4-phenylphenyl)-2-[(2E,4E)-5-pyridin-4-ylhepta-2,4,6-trien-2-yl]pyrimidine
CID 130469961
4-[3-Bromo-5-(4-pyridin-3-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 132030173
4-([1,1'-Biphenyl]-4-yl)-6-(3-bromo-5-(pyridin-3-yl)phenyl)-2-phenylpyrimidine
CID 132030177

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157195075) is 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1cc(-c2cccnc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.Brc1cc(Br)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cccnc2)OC1(C)C.[H][2H].
What is the InChIKey of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AQDNIGCMLMMVJB-SGNQUONSSA-N. The full InChI is InChI=1S/C27H18BrN3.C22H14Br2N2.C11H16BNO2.H2/c28-24-15-22(21-12-7-13-29-18-21)14-23(16-24)26-17-25(19-8-3-1-4-9-19)30-27(31-26)20-10-5-2-6-11-20;23-18-11-17(12-19(24)13-18)21-14-20(15-7-3-1-4-8-15)25-22(26-21)16-9-5-2-6-10-16;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9;/h1-18H;1-14H;5-8H,1-4H3;1H/i;;;1+1.
What are the key properties of 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1138.63 g/mol, XLogP of 15.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-pyridin-3-ylphenyl)-2,6-diphenylpyrimidine;deuterium monohydride;4-(3,5-dibromophenyl)-2,6-diphenylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157195075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).