2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene

C108H108B5Br5N10O11S5 — CID 161085491

About 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene

2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene (PubChem CID 161085491) has the molecular formula C108H108B5Br5N10O11S5 and a molecular weight of 2336.03 g/mol. Its IUPAC name is 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene.

Molecular Properties

• Compound Name: 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene
• PubChem CID: 161085491
• Molecular Formula: C108H108B5Br5N10O11S5
• Molecular Weight: 2336.03 g/mol
• Exact Mass: 2330.32
• IUPAC Name: 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene
• SMILES: Brc1cc(Br)cc(Br)c1.Brc1cncc(-c2nc3ccccc3s2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Nc1ccccc1S.O=Cc1cncc(Br)c1.c1ccc2sc(-c3cncc(-c4cc(-c5cncc(-c6nc7ccccc7s6)c5)cc(-c5cncc(-c6nc7ccccc7s6)c5)c4)c3)nc2c1
• InChI: InChI=1S/C42H24N6S3.C24H39B3O6.C12H24B2O4.C12H7BrN2S.C6H3Br3.C6H4BrNO.C6H7NS/c1-4-10-37-34(7-1)46-40(49-37)31-16-28(19-43-22-31)25-13-26(29-17-32(23-44-20-29)41-47-35-8-2-5-11-38(35)50-41)15-27(14-25)30-18-33(24-45-21-30)42-48-36-9-3-6-12-39(36)51-42;1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-5-8(6-14-7-9)12-15-10-3-1-2-4-11(10)16-12;7-4-1-5(8)3-6(9)2-4;7-6-1-5(4-9)2-8-3-6;7-5-3-1-2-4-6(5)8/h1-24H;13-15H,1-12H3;1-8H3;1-7H;1-3H;1-4H;1-4,8H,7H2
• InChIKey: UGLKEPSVHVSSJY-UHFFFAOYSA-N
• XLogP: 27.85
• TPSA: 251.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.03
LogP ≤ 5	27.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene?

The IUPAC name of 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene (CID 161085491) is 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene.

What is the SMILES notation for 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene?

The canonical SMILES for 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene is Brc1cc(Br)cc(Br)c1.Brc1cncc(-c2nc3ccccc3s2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(B3OC(C)(C)C(C)(C)O3)c2)OC1(C)C.Nc1ccccc1S.O=Cc1cncc(Br)c1.c1ccc2sc(-c3cncc(-c4cc(-c5cncc(-c6nc7ccccc7s6)c5)cc(-c5cncc(-c6nc7ccccc7s6)c5)c4)c3)nc2c1.

What is the InChIKey of 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene?

The InChIKey is UGLKEPSVHVSSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6S3.C24H39B3O6.C12H24B2O4.C12H7BrN2S.C6H3Br3.C6H4BrNO.C6H7NS/c1-4-10-37-34(7-1)46-40(49-37)31-16-28(19-43-22-31)25-13-26(29-17-32(23-44-20-29)41-47-35-8-2-5-11-38(35)50-41)15-27(14-25)30-18-33(24-45-21-30)42-48-36-9-3-6-12-39(36)51-42;1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-9-5-8(6-14-7-9)12-15-10-3-1-2-4-11(10)16-12;7-4-1-5(8)3-6(9)2-4;7-6-1-5(4-9)2-8-3-6;7-5-3-1-2-4-6(5)8/h1-24H;13-15H,1-12H3;1-8H3;1-7H;1-3H;1-4H;1-4,8H,7H2.

What are the key properties of 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene?

2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene has a molecular weight of 2336.03 g/mol, XLogP of 27.85, 12 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobenzenethiol;2-[5-[3,5-bis[5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-3-pyridinyl]-1,3-benzothiazole;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-bromopyridine-3-carbaldehyde;2-(5-bromo-3-pyridinyl)-1,3-benzothiazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tribromobenzene is sourced from PubChem (CID 161085491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).