6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)

C92H78BrN3O4P4 — CID 54127573

IUPAC6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
SMILESCc1cc(C(=O)O)cnc1Br.Cc1cccc(-c2ncc(C(=O)O)cc2C)n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H12N2O2.C7H6BrNO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-10(13(16)17)7-14-12(8)11-5-3-4-9(2)15-11;1-4-2-5(7(10)11)3-9-6(4)8/h4*1-15H;3-7H,1-2H3,(H,16,17);2-3H,1H3,(H,10,11)
InChIKeyNSBHCNOZUREYLO-UHFFFAOYSA-N
MW1493.45 g/mol
LogP18.09
Rot. Bonds15

About 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)

6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) (PubChem CID 54127573) has the molecular formula C92H78BrN3O4P4 and a molecular weight of 1493.45 g/mol. Its IUPAC name is 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
PubChem CID54127573
Molecular FormulaC92H78BrN3O4P4
Molecular Weight1493.45 g/mol
Exact Mass1491.41
IUPAC Name6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
SMILESCc1cc(C(=O)O)cnc1Br.Cc1cccc(-c2ncc(C(=O)O)cc2C)n1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C13H12N2O2.C7H6BrNO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-10(13(16)17)7-14-12(8)11-5-3-4-9(2)15-11;1-4-2-5(7(10)11)3-9-6(4)8/h4*1-15H;3-7H,1-2H3,(H,16,17);2-3H,1H3,(H,10,11)
InChIKeyNSBHCNOZUREYLO-UHFFFAOYSA-N
XLogP18.09
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001493.45
LogP ≤ 518.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Terpyridine-5-carboxylic acid
CID 68543188
4'-(4-Carboxyphenyl)-[2,2':6',2''-terpyridine]-5,5''-dicarboxylic acid
CID 132543308
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
CID 17856698
2-Bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
CID 53719566
Ethane;methyl 6-benzylpyridine-3-carboxylate;methyl 6-bromopyridine-3-carboxylate
CID 54080516
Methyl 6-bromopyridine-3-carboxylate;methyl 6-[(3-methylphenyl)methyl]pyridine-3-carboxylate
CID 54103434
2-Bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(3-methylphenyl)methyl]pyridine-3-carboxylate
CID 54165429
(5-Methoxycarbonyl-3-methyl-2-pyridinyl)boronic acid;methyl 5-methyl-6-(3-methylphenyl)pyridine-3-carboxylate;tetrakis(triphenylphosphane)
CID 54198695
2-Bromopyridine;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 3-bromopyridine-4-carboxylate
CID 54203341
Bromomethylbenzene;ethane;methyl 2-benzylpyridine-3-carboxylate;methyl 2-bromopyridine-3-carboxylate
CID 54308450
2-Bromopyridine;methyl 2-bromopyridine-3-carboxylate;methyl 2-[(4-methylphenyl)methyl]pyridine-3-carboxylate
CID 54406722
6-Iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
CID 54473710

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
The IUPAC name of 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) (CID 54127573) is 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) is Cc1cc(C(=O)O)cnc1Br.Cc1cccc(-c2ncc(C(=O)O)cc2C)n1.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 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
The InChIKey is NSBHCNOZUREYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C13H12N2O2.C7H6BrNO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-6-10(13(16)17)7-14-12(8)11-5-3-4-9(2)15-11;1-4-2-5(7(10)11)3-9-6(4)8/h4*1-15H;3-7H,1-2H3,(H,16,17);2-3H,1H3,(H,10,11).
What are the key properties of 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) has a molecular weight of 1493.45 g/mol, XLogP of 18.09, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(6-methyl-2-pyridinyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 54127573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).