6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)

C93H79IN2O4P4 — CID 54473710

IUPAC6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
SMILESCc1cc(C(=O)O)cnc1I.Cc1cccc(-c2ncc(C(=O)O)cc2C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H13NO2.C7H6INO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-4-3-5-11(6-9)13-10(2)7-12(8-15-13)14(16)17;1-4-2-5(7(10)11)3-9-6(4)8/h4*1-15H;3-8H,1-2H3,(H,16,17);2-3H,1H3,(H,10,11)
InChIKeyXKBSZSCBMDNBNO-UHFFFAOYSA-N
MW1539.46 g/mol
LogP18.54
Rot. Bonds15

About 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)

6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) (PubChem CID 54473710) has the molecular formula C93H79IN2O4P4 and a molecular weight of 1539.46 g/mol. Its IUPAC name is 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
PubChem CID54473710
Molecular FormulaC93H79IN2O4P4
Molecular Weight1539.46 g/mol
Exact Mass1538.40
IUPAC Name6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)
SMILESCc1cc(C(=O)O)cnc1I.Cc1cccc(-c2ncc(C(=O)O)cc2C)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C14H13NO2.C7H6INO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-4-3-5-11(6-9)13-10(2)7-12(8-15-13)14(16)17;1-4-2-5(7(10)11)3-9-6(4)8/h4*1-15H;3-8H,1-2H3,(H,16,17);2-3H,1H3,(H,10,11)
InChIKeyXKBSZSCBMDNBNO-UHFFFAOYSA-N
XLogP18.54
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.46
LogP ≤ 518.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
The IUPAC name of 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) (CID 54473710) is 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane).
What is the SMILES notation for 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
The canonical SMILES for 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) is Cc1cc(C(=O)O)cnc1I.Cc1cccc(-c2ncc(C(=O)O)cc2C)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 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
The InChIKey is XKBSZSCBMDNBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C14H13NO2.C7H6INO2/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-4-3-5-11(6-9)13-10(2)7-12(8-15-13)14(16)17;1-4-2-5(7(10)11)3-9-6(4)8/h4*1-15H;3-8H,1-2H3,(H,16,17);2-3H,1H3,(H,10,11).
What are the key properties of 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane)?
6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) has a molecular weight of 1539.46 g/mol, XLogP of 18.54, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-methylpyridine-3-carboxylic acid;5-methyl-6-(3-methylphenyl)pyridine-3-carboxylic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 54473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).