sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C97H108B4Br4ClF4N12NaO18S6 — CID 162125305

About sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162125305) has the molecular formula C97H108B4Br4ClF4N12NaO18S6 and a molecular weight of 2420.70 g/mol. Its IUPAC name is sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);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: sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162125305
• Molecular Formula: C97H108B4Br4ClF4N12NaO18S6
• Molecular Weight: 2420.70 g/mol
• Exact Mass: 2415.29
• IUPAC Name: sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(Br)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(S(C)(=O)=O)nc2)OC1(C)C.CC1(C)OB(c2ccc(S(C)(=O)=O)nc2)OC1(C)C.CS(=O)(=O)c1ccc(Br)cn1.CSc1ccc(Br)cn1.C[S-].Cc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)c1.O=c1ccc2cnc3ccc(Cl)nc3c2n1-c1cccc(C(F)(F)F)c1.[2H]CF.[Na+]
• InChI: InChI=1S/C24H18N4O3S.C18H9ClF3N3O.C12H24B2O4.2C12H18BNO4S.C6H6BrNO2S.C6H6BrNS.C5H3Br2N.CH3F.CH4S.Na/c1-15-4-3-5-18(12-15)28-22(29)11-7-17-14-25-20-9-8-19(27-23(20)24(17)28)16-6-10-21(26-13-16)32(2,30)31;19-14-6-5-13-16(24-14)17-10(9-23-13)4-7-15(26)25(17)12-3-1-2-11(8-12)18(20,21)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-11(2)12(3,4)18-13(17-11)9-6-7-10(14-8-9)19(5,15)16;1-11(9,10)6-3-2-5(7)4-8-6;1-9-6-3-2-5(7)4-8-6;6-4-1-2-5(7)8-3-4;2*1-2;/h3-14H,1-2H3;1-9H;1-8H3;2*6-8H,1-5H3;2-4H,1H3;2-4H,1H3;1-3H;1H3;2H,1H3;/q;;;;;;;;;;+1/p-1/i;;;;;;;;1D
• InChIKey: ZHYDMAKRBBIRPW-CDXTWVRVSA-M
• XLogP: 16.30
• TPSA: 383.30 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 11
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.70
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);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 sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162125305) is sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);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 sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);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 sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(Br)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(S(C)(=O)=O)nc2)OC1(C)C.CC1(C)OB(c2ccc(S(C)(=O)=O)nc2)OC1(C)C.CS(=O)(=O)c1ccc(Br)cn1.CSc1ccc(Br)cn1.C[S-].Cc1cccc(-n2c(=O)ccc3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)c1.O=c1ccc2cnc3ccc(Cl)nc3c2n1-c1cccc(C(F)(F)F)c1.[2H]CF.[Na+].

What is the InChIKey of sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ZHYDMAKRBBIRPW-CDXTWVRVSA-M. The full InChI is InChI=1S/C24H18N4O3S.C18H9ClF3N3O.C12H24B2O4.2C12H18BNO4S.C6H6BrNO2S.C6H6BrNS.C5H3Br2N.CH3F.CH4S.Na/c1-15-4-3-5-18(12-15)28-22(29)11-7-17-14-25-20-9-8-19(27-23(20)24(17)28)16-6-10-21(26-13-16)32(2,30)31;19-14-6-5-13-16(24-14)17-10(9-23-13)4-7-15(26)25(17)12-3-1-2-11(8-12)18(20,21)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-11(2)12(3,4)18-13(17-11)9-6-7-10(14-8-9)19(5,15)16;1-11(9,10)6-3-2-5(7)4-8-6;1-9-6-3-2-5(7)4-8-6;6-4-1-2-5(7)8-3-4;2*1-2;/h3-14H,1-2H3;1-9H;1-8H3;2*6-8H,1-5H3;2-4H,1H3;2-4H,1H3;1-3H;1H3;2H,1H3;/q;;;;;;;;;;+1/p-1/i;;;;;;;;1D;;.

What are the key properties of sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);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 2420.70 g/mol, XLogP of 16.30, 11 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;5-bromo-2-methylsulfanylpyridine;5-bromo-2-methylsulfonylpyridine;2-chloro-10-[3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one;deuterio(fluoro)methane;2,5-dibromopyridine;methanethiolate;10-(3-methylphenyl)-2-(6-methylsulfonyl-3-pyridinyl)pyrido[3,2-c][1,5]naphthyridin-9-one;bis(2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine);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 162125305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).