dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide

C86H117BFLi2N18O17P — CID 160551443

About dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide

dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide (PubChem CID 160551443) has the molecular formula C86H117BFLi2N18O17P and a molecular weight of 1750.66 g/mol. Its IUPAC name is dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide.

Molecular Properties

• Compound Name: dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide
• PubChem CID: 160551443
• Molecular Formula: C86H117BFLi2N18O17P
• Molecular Weight: 1750.66 g/mol
• Exact Mass: 1749.90
• IUPAC Name: dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide
• SMILES: CC(C)(C)OC(=O)NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.O=BP.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1c2.OC1CCCO1.[2H]CF.[Li+].[Li+].[OH-]
• InChI: InChI=1S/C30H40N6O6.C26H34N6O4.C25H30N6O3.C4H8O2.CH3F.BH2OP.2Li.H2O/c1-30(2,3)42-29(40)31-13-6-4-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(34-26(25)28(38)39)24-11-15-41-16-12-24;1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;32-24-19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-1-3-10-26-25(33)23-22(28-24)17-31(29-23)21-8-12-34-13-9-21;5-4-2-1-3-6-4;1-2;2-1-3;;;/h8-10,17-20,24H,4-7,11-16H2,1-3H3,(H,31,40)(H,33,37)(H,38,39);6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);5-7,14-17,21H,1-4,8-13H2,(H,26,33)(H,28,32);4-5H,1-3H2;1H3;3H2;;;1H2/q;;;;;;2*+1;/p-2/i;;;;1D
• InChIKey: QYCXYEZEVCDQSU-HHVZCZSDSA-L
• XLogP: 5.47
• TPSA: 458.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

The IUPAC name of dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide (CID 160551443) is dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide.

What is the SMILES notation for dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

The canonical SMILES for dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide is CC(C)(C)OC(=O)NCCCCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])c2)cn1.COC(=O)c1nn(C2CCOCC2)cc1NC(=O)c1cccc(-c2cnn(CCCCCCN)c2)c1.O=BP.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCCn2cc(cn2)-c2cccc1c2.OC1CCCO1.[2H]CF.[Li+].[Li+].[OH-].

What is the InChIKey of dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

The InChIKey is QYCXYEZEVCDQSU-HHVZCZSDSA-L. The full InChI is InChI=1S/C30H40N6O6.C26H34N6O4.C25H30N6O3.C4H8O2.CH3F.BH2OP.2Li.H2O/c1-30(2,3)42-29(40)31-13-6-4-5-7-14-35-19-23(18-32-35)21-9-8-10-22(17-21)27(37)33-25-20-36(34-26(25)28(38)39)24-11-15-41-16-12-24;1-35-26(34)24-23(18-32(30-24)22-9-13-36-14-10-22)29-25(33)20-8-6-7-19(15-20)21-16-28-31(17-21)12-5-3-2-4-11-27;32-24-19-7-5-6-18(14-19)20-15-27-30(16-20)11-4-2-1-3-10-26-25(33)23-22(28-24)17-31(29-23)21-8-12-34-13-9-21;5-4-2-1-3-6-4;1-2;2-1-3;;;/h8-10,17-20,24H,4-7,11-16H2,1-3H3,(H,31,40)(H,33,37)(H,38,39);6-8,15-18,22H,2-5,9-14,27H2,1H3,(H,29,33);5-7,14-17,21H,1-4,8-13H2,(H,26,33)(H,28,32);4-5H,1-3H2;1H3;3H2;;;1H2/q;;;;;;2*+1;/p-2/i;;;;1D;;;;.

What are the key properties of dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide has a molecular weight of 1750.66 g/mol, XLogP of 5.47, 24 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;deuterio(fluoro)methane;methyl 4-[[3-[1-(6-aminohexyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;4-[[3-[1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide is sourced from PubChem (CID 160551443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).