lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane

C92H112BLiN28O17PS4+ — CID 159548319

About lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane

lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane (PubChem CID 159548319) has the molecular formula C92H112BLiN28O17PS4+ and a molecular weight of 2059.08 g/mol. Its IUPAC name is lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane.

Molecular Properties

• Compound Name: lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane
• PubChem CID: 159548319
• Molecular Formula: C92H112BLiN28O17PS4+
• Molecular Weight: 2059.08 g/mol
• Exact Mass: 2057.76
• IUPAC Name: lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane
• SMILES: NCCSCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)O)n2)cn1.O=BP.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2.[Li+]
• InChI: InChI=1S/C23H27N7O5S.C23H27N7O4S.C23H29N7O4S.C23H27N7O3S.BH2OP.Li/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-35(33)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-34-10-6-17;24-7-12-35-11-2-8-29-14-16(13-25-29)18-3-1-4-19(26-18)22(31)27-20-15-30(28-21(20)23(32)33)17-5-9-34-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-34-12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-33-10-6-17;2-1-3;/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12,24H2,(H,27,31)(H,32,33);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);3H2;/q;;;;;+1
• InChIKey: YOVCUQTZGAAWJZ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 566.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 14
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.08
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane?

The IUPAC name of lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane (CID 159548319) is lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane.

What is the SMILES notation for lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane?

The canonical SMILES for lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane is NCCSCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)O)n2)cn1.O=BP.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2.[Li+].

What is the InChIKey of lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane?

The InChIKey is YOVCUQTZGAAWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S.C23H27N7O4S.C23H29N7O4S.C23H27N7O3S.BH2OP.Li/c31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-36(33,34)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-35-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-35(33)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-34-10-6-17;24-7-12-35-11-2-8-29-14-16(13-25-29)18-3-1-4-19(26-18)22(31)27-20-15-30(28-21(20)23(32)33)17-5-9-34-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-34-12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-33-10-6-17;2-1-3;/h1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12,24H2,(H,27,31)(H,32,33);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);3H2;/q;;;;;+1.

What are the key properties of lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane?

lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane has a molecular weight of 2059.08 g/mol, XLogP of 4.89, 14 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylic acid;16-(oxan-4-yl)-9,9-dioxo-9λ6-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane is sourced from PubChem (CID 159548319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).