lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide

C139H159BBrLiN11O26P — CID 159036100

About lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide

lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide (PubChem CID 159036100) has the molecular formula C139H159BBrLiN11O26P and a molecular weight of 2528.48 g/mol. Its IUPAC name is lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide
• PubChem CID: 159036100
• Molecular Formula: C139H159BBrLiN11O26P
• Molecular Weight: 2528.48 g/mol
• Exact Mass: 2526.06
• IUPAC Name: lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide
• SMILES: C.C.C=C(C(=O)OC)P(=O)(OC)OC.COC(=O)C1=Cc2cccnc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=Cc2cccnc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(O)c1cccnc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1cccnc1-3.O=Cc1cccnc1Br.[Li+].[OH-]
• InChI: InChI=1S/C29H31N3O4.2C26H26N2O4.C22H30BNO4.C22H22N2O3.C6H4BrNO.C6H11O5P.2CH4.Li.H2O/c1-35-29(34)21-9-10-23-24(17-21)32-18-22(28(33)31-12-14-36-15-13-31)16-20-8-5-11-30-26(20)27(32)25(23)19-6-3-2-4-7-19;2*1-31-25(29)18-10-11-20-21(14-18)28-15-19(26(30)32-2)13-17-9-6-12-27-23(17)24(28)22(20)16-7-4-3-5-8-16;1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-27-22(26)14-9-10-15-17(12-14)24-20(18(15)13-6-3-2-4-7-13)19-16(21(24)25)8-5-11-23-19;7-6-5(4-9)2-1-3-8-6;1-5(6(7)9-2)12(8,10-3)11-4;;;;/h5,8-11,16-17,19H,2-4,6-7,12-15,18H2,1H3;2*6,9-14,16H,3-5,7-8,15H2,1-2H3;11-14,24H,6-10H2,1-5H3;5,8-13,21,25H,2-4,6-7H2,1H3;1-4H;1H2,2-4H3;2*1H4;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: JVMAKCJTEDCKPG-UHFFFAOYSA-M
• XLogP: 24.62
• TPSA: 461.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.48
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?

The IUPAC name of lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide (CID 159036100) is lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide.

What is the SMILES notation for lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?

The canonical SMILES for lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide is C.C.C=C(C(=O)OC)P(=O)(OC)OC.COC(=O)C1=Cc2cccnc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=Cc2cccnc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(O)c1cccnc1-3.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1cccnc1-3.O=Cc1cccnc1Br.[Li+].[OH-].

What is the InChIKey of lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?

The InChIKey is JVMAKCJTEDCKPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N3O4.2C26H26N2O4.C22H30BNO4.C22H22N2O3.C6H4BrNO.C6H11O5P.2CH4.Li.H2O/c1-35-29(34)21-9-10-23-24(17-21)32-18-22(28(33)31-12-14-36-15-13-31)16-20-8-5-11-30-26(20)27(32)25(23)19-6-3-2-4-7-19;2*1-31-25(29)18-10-11-20-21(14-18)28-15-19(26(30)32-2)13-17-9-6-12-27-23(17)24(28)22(20)16-7-4-3-5-8-16;1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-27-22(26)14-9-10-15-17(12-14)24-20(18(15)13-6-3-2-4-7-13)19-16(21(24)25)8-5-11-23-19;7-6-5(4-9)2-1-3-8-6;1-5(6(7)9-2)12(8,10-3)11-4;;;;/h5,8-11,16-17,19H,2-4,6-7,12-15,18H2,1H3;2*6,9-14,16H,3-5,7-8,15H2,1-2H3;11-14,24H,6-10H2,1-5H3;5,8-13,21,25H,2-4,6-7H2,1H3;1-4H;1H2,2-4H3;2*1H4;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?

lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide has a molecular weight of 2528.48 g/mol, XLogP of 24.62, 19 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-bromopyridine-3-carbaldehyde;bis(dimethyl 18-cyclohexyl-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-9,14-dicarboxylate);methane;methyl 8-cyclohexyl-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaene-4-carboxylate;methyl 18-cyclohexyl-9-(morpholine-4-carbonyl)-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaene-14-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide is sourced from PubChem (CID 159036100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).