4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C65H52BBr2N7O2 — CID 159513623

IUPAC4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccncc2)OC1(C)C.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccncc4)cc3)n2)cc1
InChIInChI=1S/C32H22N4.C22H14Br2N2.C11H16BNO2/c1-2-4-29(5-3-1)32-35-30(27-10-6-23(7-11-27)25-14-18-33-19-15-25)22-31(36-32)28-12-8-24(9-13-28)26-16-20-34-21-17-26;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;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-22H;1-14H;5-8H,1-4H3
InChIKeyMAXGHJLQPPUTOE-UHFFFAOYSA-N
MW1133.80 g/mol
LogP15.98
Rot. Bonds9

About 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159513623) has the molecular formula C65H52BBr2N7O2 and a molecular weight of 1133.80 g/mol. Its IUPAC name is 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159513623
Molecular FormulaC65H52BBr2N7O2
Molecular Weight1133.80 g/mol
Exact Mass1131.26
IUPAC Name4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESBrc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccncc2)OC1(C)C.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccncc4)cc3)n2)cc1
InChIInChI=1S/C32H22N4.C22H14Br2N2.C11H16BNO2/c1-2-4-29(5-3-1)32-35-30(27-10-6-23(7-11-27)25-14-18-33-19-15-25)22-31(36-32)28-12-8-24(9-13-28)26-16-20-34-21-17-26;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;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-22H;1-14H;5-8H,1-4H3
InChIKeyMAXGHJLQPPUTOE-UHFFFAOYSA-N
XLogP15.98
TPSA108.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.80
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159513623) is 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Brc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccncc2)OC1(C)C.c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccncc4)cc3)n2)cc1.
What is the InChIKey of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is MAXGHJLQPPUTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4.C22H14Br2N2.C11H16BNO2/c1-2-4-29(5-3-1)32-35-30(27-10-6-23(7-11-27)25-14-18-33-19-15-25)22-31(36-32)28-12-8-24(9-13-28)26-16-20-34-21-17-26;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;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-22H;1-14H;5-8H,1-4H3.
What are the key properties of 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1133.80 g/mol, XLogP of 15.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-bromophenyl)-2-phenylpyrimidine;2-phenyl-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).