5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C48H59B4Br2IN6O8 — CID 157446446

About 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157446446) has the molecular formula C48H59B4Br2IN6O8 and a molecular weight of 1177.99 g/mol. Its IUPAC name is 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157446446
• Molecular Formula: C48H59B4Br2IN6O8
• Molecular Weight: 1177.99 g/mol
• Exact Mass: 1176.22
• IUPAC Name: 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cnc(-c2ccccc2)nc1.Brc1cnc(I)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(-c3ccccc3)nc2)OC1(C)C.OB(O)c1ccccc1
• InChI: InChI=1S/C16H19BN2O2.C12H24B2O4.C10H7BrN2.C6H7BO2.C4H2BrIN2/c1-15(2)16(3,4)21-17(20-15)13-10-18-14(19-11-13)12-8-6-5-7-9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h5-11H,1-4H3;1-8H3;1-7H;1-5,8-9H;1-2H
• InChIKey: BSGYCMQZGVIOMR-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 173.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.99
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157446446) is 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc(-c2ccccc2)nc1.Brc1cnc(I)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc(-c3ccccc3)nc2)OC1(C)C.OB(O)c1ccccc1.

What is the InChIKey of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BSGYCMQZGVIOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O2.C12H24B2O4.C10H7BrN2.C6H7BO2.C4H2BrIN2/c1-15(2)16(3,4)21-17(20-15)13-10-18-14(19-11-13)12-8-6-5-7-9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-6-12-10(13-7-9)8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;5-3-1-7-4(6)8-2-3/h5-11H,1-4H3;1-8H3;1-7H;1-5,8-9H;1-2H.

What are the key properties of 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1177.99 g/mol, XLogP of 8.81, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-iodopyrimidine;5-bromo-2-phenylpyrimidine;phenylboronic acid;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157446446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).