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

C95H85BN2O6P4 — CID 54198695

IUPAC(5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
SMILESCOC(=O)c1cnc(-c2cccc(C)c2)c(C)c1.COC(=O)c1cnc(B(O)O)c(C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H15NO2.C8H10BNO4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-5-4-6-12(7-10)14-11(2)8-13(9-16-14)15(17)18-3;1-5-3-6(8(11)14-2)4-10-7(5)9(12)13/h4*1-15H;4-9H,1-3H3;3-4,12-13H,1-2H3
InChIKeyPNRIZTKGLLKBCH-UHFFFAOYSA-N
MW1485.44 g/mol
LogP15.79
Rot. Bonds16

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

(5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) (PubChem CID 54198695) has the molecular formula C95H85BN2O6P4 and a molecular weight of 1485.44 g/mol. Its IUPAC name is (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name(5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
PubChem CID54198695
Molecular FormulaC95H85BN2O6P4
Molecular Weight1485.44 g/mol
Exact Mass1484.55
IUPAC Name(5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
SMILESCOC(=O)c1cnc(-c2cccc(C)c2)c(C)c1.COC(=O)c1cnc(B(O)O)c(C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H15NO2.C8H10BNO4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-5-4-6-12(7-10)14-11(2)8-13(9-16-14)15(17)18-3;1-5-3-6(8(11)14-2)4-10-7(5)9(12)13/h4*1-15H;4-9H,1-3H3;3-4,12-13H,1-2H3
InChIKeyPNRIZTKGLLKBCH-UHFFFAOYSA-N
XLogP15.79
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001485.44
LogP ≤ 515.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
The IUPAC name of (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) (CID 54198695) is (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane).
What is the SMILES notation for (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
The canonical SMILES for (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) is COC(=O)c1cnc(-c2cccc(C)c2)c(C)c1.COC(=O)c1cnc(B(O)O)c(C)c1.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-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
The InChIKey is PNRIZTKGLLKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C15H15NO2.C8H10BNO4/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-5-4-6-12(7-10)14-11(2)8-13(9-16-14)15(17)18-3;1-5-3-6(8(11)14-2)4-10-7(5)9(12)13/h4*1-15H;4-9H,1-3H3;3-4,12-13H,1-2H3.
What are the key properties of (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)?
(5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) has a molecular weight of 1485.44 g/mol, XLogP of 15.79, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 54198695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).