4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C115H134B4IN3O14 — CID 157455656

About 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 157455656) has the molecular formula C115H134B4IN3O14 and a molecular weight of 1952.50 g/mol. Its IUPAC name is 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• PubChem CID: 157455656
• Molecular Formula: C115H134B4IN3O14
• Molecular Weight: 1952.50 g/mol
• Exact Mass: 1951.93
• IUPAC Name: 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2c(C)c(C)c(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c(C)c2C)cc(C)n1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)n1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(-c3ccnc(C(=O)O)c3)c(C)c2C)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(I)c(C)c2C)c(C)c1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C36H42BNO2.C34H38BNO2.C28H34BI.C14H20BNO4.3CO2/c1-19-13-21(3)33(22(4)14-19)37(34-23(5)15-20(2)16-24(34)6)35-28(10)26(8)32(27(9)29(35)11)30-17-25(7)38-31(18-30)36(39)40-12;1-18-13-20(3)31(21(4)14-18)35(32-22(5)15-19(2)16-23(32)6)33-26(9)24(7)30(25(8)27(33)10)28-11-12-36-29(17-28)34(37)38;1-15-11-17(3)25(18(4)12-15)29(26-19(5)13-16(2)14-20(26)6)27-21(7)23(9)28(30)24(10)22(27)8;1-9-7-10(8-11(16-9)12(17)18-6)15-19-13(2,3)14(4,5)20-15;3*2-1-3/h13-18H,1-12H3;11-17H,1-10H3,(H,37,38);11-14H,1-10H3;7-8H,1-6H3
• InChIKey: BTICBMANCULFEP-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 249.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.50
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The IUPAC name of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 157455656) is 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

What is the SMILES notation for 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The canonical SMILES for 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is COC(=O)c1cc(-c2c(C)c(C)c(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)c(C)c2C)cc(C)n1.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C)n1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(-c3ccnc(C(=O)O)c3)c(C)c2C)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C)c(I)c(C)c2C)c(C)c1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

The InChIKey is BTICBMANCULFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BNO2.C34H38BNO2.C28H34BI.C14H20BNO4.3CO2/c1-19-13-21(3)33(22(4)14-19)37(34-23(5)15-20(2)16-24(34)6)35-28(10)26(8)32(27(9)29(35)11)30-17-25(7)38-31(18-30)36(39)40-12;1-18-13-20(3)31(21(4)14-18)35(32-22(5)15-19(2)16-23(32)6)33-26(9)24(7)30(25(8)27(33)10)28-11-12-36-29(17-28)34(37)38;1-15-11-17(3)25(18(4)12-15)29(26-19(5)13-16(2)14-20(26)6)27-21(7)23(9)28(30)24(10)22(27)8;1-9-7-10(8-11(16-9)12(17)18-6)15-19-13(2,3)14(4,5)20-15;3*2-1-3/h13-18H,1-12H3;11-17H,1-10H3,(H,37,38);11-14H,1-10H3;7-8H,1-6H3;;;.

What are the key properties of 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?

4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1952.50 g/mol, XLogP of 18.11, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 157455656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).