(5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)

C94H84BN3O6P4 — CID 54544466

IUPAC(5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
SMILESCOC(=O)c1cnc(-c2ccnc(C)c2)cc1C.COC(=O)c1cnc(B(O)O)cc1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H14N2O2.C8H10BNO4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-13(11-4-5-15-10(2)7-11)16-8-12(9)14(17)18-3;1-5-3-7(9(12)13)10-4-6(5)8(11)14-2/h4*1-15H;4-8H,1-3H3;3-4,12-13H,1-2H3
InChIKeyZFOGLHVHOMVWDX-UHFFFAOYSA-N
MW1486.43 g/mol
LogP15.18
Rot. Bonds16

About (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)

(5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) (PubChem CID 54544466) has the molecular formula C94H84BN3O6P4 and a molecular weight of 1486.43 g/mol. Its IUPAC name is (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name(5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
PubChem CID54544466
Molecular FormulaC94H84BN3O6P4
Molecular Weight1486.43 g/mol
Exact Mass1485.54
IUPAC Name(5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
SMILESCOC(=O)c1cnc(-c2ccnc(C)c2)cc1C.COC(=O)c1cnc(B(O)O)cc1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H14N2O2.C8H10BNO4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-13(11-4-5-15-10(2)7-11)16-8-12(9)14(17)18-3;1-5-3-7(9(12)13)10-4-6(5)8(11)14-2/h4*1-15H;4-8H,1-3H3;3-4,12-13H,1-2H3
InChIKeyZFOGLHVHOMVWDX-UHFFFAOYSA-N
XLogP15.18
TPSA131.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001486.43
LogP ≤ 515.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
The IUPAC name of (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) (CID 54544466) is (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane).
What is the SMILES notation for (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
The canonical SMILES for (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) is COC(=O)c1cnc(-c2ccnc(C)c2)cc1C.COC(=O)c1cnc(B(O)O)cc1C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
The InChIKey is ZFOGLHVHOMVWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H14N2O2.C8H10BNO4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-6-13(11-4-5-15-10(2)7-11)16-8-12(9)14(17)18-3;1-5-3-7(9(12)13)10-4-6(5)8(11)14-2/h4*1-15H;4-8H,1-3H3;3-4,12-13H,1-2H3.
What are the key properties of (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
(5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) has a molecular weight of 1486.43 g/mol, XLogP of 15.18, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-4-methyl-2-pyridinyl)boronic acid;methyl 4-methyl-6-(2-methyl-4-pyridinyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 54544466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).