1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane

C98H105BBr12F4N9O24PS — CID 159232136

About 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane (PubChem CID 159232136) has the molecular formula C98H105BBr12F4N9O24PS and a molecular weight of 2901.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane
• PubChem CID: 159232136
• Molecular Formula: C98H105BBr12F4N9O24PS
• Molecular Weight: 2901.65 g/mol
• Exact Mass: 2888.70
• IUPAC Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane
• SMILES: BrP(Br)(Br)(Br)Br.C.C.C.C.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)OC1(C)C.COC(=O)c1cc(Br)cc(CCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.O=C(O)c1cc(Br)cc(CBr)n1.O=C(O)c1cc(Br)cc(CBr)n1.O=C(O)c1cc(Br)cc(CO)n1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C22H17BrF2N2O4.C20H22BNO4S.C18H25BrN2O6.C13H9F2NO3.2C7H5Br2NO2.C7H6BrNO3.4CH4.Br5P/c1-31-22(30)19-11-14(23)10-15(26-19)5-7-20(28)16-3-2-8-27(21(16)29)12-13-4-6-17(24)18(25)9-13;1-19(2)20(3,4)26-21(25-19)17-14-22(18-13-9-8-12-16(17)18)27(23,24)15-10-6-5-7-11-15;1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)10-12-8-11(19)9-13(20-12)14(22)25-7;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;2*8-3-5-1-4(9)2-6(10-5)7(11)12;8-4-1-5(3-10)9-6(2-4)7(11)12;;;;;1-6(2,3,4)5/h2-4,6,8-11H,5,7,12H2,1H3;5-14H,1-4H3;8-9H,10H2,1-7H3;1-6H,7H2,(H,18,19);2*1-2H,3H2,(H,11,12);1-2,10H,3H2,(H,11,12);4*1H4
• InChIKey: KTAPQLLQLNUPET-UHFFFAOYSA-N
• XLogP: 26.83
• TPSA: 460.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2901.65
LogP ≤ 5	26.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane?

The IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane (CID 159232136) is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane?

The canonical SMILES for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane is BrP(Br)(Br)(Br)Br.C.C.C.C.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)OC1(C)C.COC(=O)c1cc(Br)cc(CCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.O=C(O)c1cc(Br)cc(CBr)n1.O=C(O)c1cc(Br)cc(CBr)n1.O=C(O)c1cc(Br)cc(CO)n1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane?

The InChIKey is KTAPQLLQLNUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N2O4.C20H22BNO4S.C18H25BrN2O6.C13H9F2NO3.2C7H5Br2NO2.C7H6BrNO3.4CH4.Br5P/c1-31-22(30)19-11-14(23)10-15(26-19)5-7-20(28)16-3-2-8-27(21(16)29)12-13-4-6-17(24)18(25)9-13;1-19(2)20(3,4)26-21(25-19)17-14-22(18-13-9-8-12-16(17)18)27(23,24)15-10-6-5-7-11-15;1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)10-12-8-11(19)9-13(20-12)14(22)25-7;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;2*8-3-5-1-4(9)2-6(10-5)7(11)12;8-4-1-5(3-10)9-6(2-4)7(11)12;;;;;1-6(2,3,4)5/h2-4,6,8-11H,5,7,12H2,1H3;5-14H,1-4H3;8-9H,10H2,1-7H3;1-6H,7H2,(H,18,19);2*1-2H,3H2,(H,11,12);1-2,10H,3H2,(H,11,12);4*1H4;.

What are the key properties of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane?

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane has a molecular weight of 2901.65 g/mol, XLogP of 26.83, 22 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;bis(4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid);4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methane;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]pyridine-2-carboxylate;pentabromo-λ5-phosphane is sourced from PubChem (CID 159232136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).