2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C108H138B4Br3IN8O17S4 — CID 158672584

About 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158672584) has the molecular formula C108H138B4Br3IN8O17S4 and a molecular weight of 2358.46 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158672584
• Molecular Formula: C108H138B4Br3IN8O17S4
• Molecular Weight: 2358.46 g/mol
• Exact Mass: 2354.60
• IUPAC Name: 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(CO)NC(=O)c1cccc(Br)c1.CC(C)(N)CO.CC1(C)CSC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=N1.CC1(C)CSC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=N1.CC1(C)CSC(c2cccc(Br)c2)=N1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=C(O)c1cccc(Br)c1
• InChI: InChI=1S/C29H24IN3O4S.2C17H24BNO2S.C12H24B2O4.C11H14BrNO2.C11H12BrNS.C7H5BrO2.C4H11NO/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-15(2)11-22-14(19-15)12-8-7-9-13(10-12)18-20-16(3,4)17(5,6)21-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,7-14)13-10(15)8-4-3-5-9(12)6-8;1-11(2)7-14-10(13-11)8-4-3-5-9(12)6-8;8-6-3-1-2-5(4-6)7(9)10;1-4(2,5)3-6/h2-18H,19-20H2,1H3;2*7-10H,11H2,1-6H3;1-8H3;3-6,14H,7H2,1-2H3,(H,13,15);3-6H,7H2,1-2H3;1-4H,(H,9,10);6H,3,5H2,1-2H3
• InChIKey: IEDAQUHWEHRXSL-UHFFFAOYSA-N
• XLogP: 22.17
• TPSA: 325.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2358.46
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158672584) is 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(CO)NC(=O)c1cccc(Br)c1.CC(C)(N)CO.CC1(C)CSC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=N1.CC1(C)CSC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=N1.CC1(C)CSC(c2cccc(Br)c2)=N1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.O=C(O)c1cccc(Br)c1.

What is the InChIKey of 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IEDAQUHWEHRXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C17H24BNO2S.C12H24B2O4.C11H14BrNO2.C11H12BrNS.C7H5BrO2.C4H11NO/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-15(2)11-22-14(19-15)12-8-7-9-13(10-12)18-20-16(3,4)17(5,6)21-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,7-14)13-10(15)8-4-3-5-9(12)6-8;1-11(2)7-14-10(13-11)8-4-3-5-9(12)6-8;8-6-3-1-2-5(4-6)7(9)10;1-4(2,5)3-6/h2-18H,19-20H2,1H3;2*7-10H,11H2,1-6H3;1-8H3;3-6,14H,7H2,1-2H3,(H,13,15);3-6H,7H2,1-2H3;1-4H,(H,9,10);6H,3,5H2,1-2H3.

What are the key properties of 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 2358.46 g/mol, XLogP of 22.17, 19 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methylpropan-1-ol;3-bromobenzoic acid;3-bromo-N-(1-hydroxy-2-methylpropan-2-yl)benzamide;2-(3-bromophenyl)-4,4-dimethyl-5H-1,3-thiazole;bis(4,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5H-1,3-thiazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;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 158672584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).