(2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C84H77B4Br2ClN6O8S3 — CID 161432281

About (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161432281) has the molecular formula C84H77B4Br2ClN6O8S3 and a molecular weight of 1633.28 g/mol. Its IUPAC name is (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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: (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161432281
• Molecular Formula: C84H77B4Br2ClN6O8S3
• Molecular Weight: 1633.28 g/mol
• Exact Mass: 1630.34
• IUPAC Name: (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccccc1-c1nc(-c2ccccc2)c2sc3ccccc3c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.OB(O)c1ccccc1Br
• InChI: InChI=1S/C28H25BN2O2S.C22H13BrN2S.C16H9ClN2S.C12H24B2O4.C6H6BBrO2/c1-27(2)28(3,4)33-29(32-27)21-16-10-8-14-19(21)26-30-23(18-12-6-5-7-13-18)25-24(31-26)20-15-9-11-17-22(20)34-25;23-17-12-6-4-10-15(17)22-24-19(14-8-2-1-3-9-14)21-20(25-22)16-11-5-7-13-18(16)26-21;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-4-2-1-3-5(6)7(9)10/h5-17H,1-4H3;1-13H;1-9H;1-8H3;1-4,9-10H
• InChIKey: VYEIVZKDULJYNG-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 173.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.28
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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 (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161432281) is (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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 (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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 (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccccc1-c1nc(-c2ccccc2)c2sc3ccccc3c2n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccccc2-c2nc(-c3ccccc3)c3sc4ccccc4c3n2)OC1(C)C.Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.OB(O)c1ccccc1Br.

What is the InChIKey of (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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 VYEIVZKDULJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BN2O2S.C22H13BrN2S.C16H9ClN2S.C12H24B2O4.C6H6BBrO2/c1-27(2)28(3,4)33-29(32-27)21-16-10-8-14-19(21)26-30-23(18-12-6-5-7-13-18)25-24(31-26)20-15-9-11-17-22(20)34-25;23-17-12-6-4-10-15(17)22-24-19(14-8-2-1-3-9-14)21-20(25-22)16-11-5-7-13-18(16)26-21;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-6-4-2-1-3-5(6)7(9)10/h5-17H,1-4H3;1-13H;1-9H;1-8H3;1-4,9-10H.

What are the key properties of (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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 1633.28 g/mol, XLogP of 20.96, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)boronic acid;2-(2-bromophenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1]benzothiolo[3,2-d]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 161432281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).