2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine

C22H14I2N2 — CID 59356840

IUPAC2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine
SMILESCc1ccc(C#Cc2cc(C#Cc3ccc(C)cn3)c(I)cc2I)nc1
InChIInChI=1S/C22H14I2N2/c1-15-3-7-19(25-13-15)9-5-17-11-18(22(24)12-21(17)23)6-10-20-8-4-16(2)14-26-20/h3-4,7-8,11-14H,1-2H3
InChIKeyIKWSTZRJTFYGNH-UHFFFAOYSA-N
MW560.18 g/mol
LogP5.10
Rot. Bonds

About 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine

2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine (PubChem CID 59356840) has the molecular formula C22H14I2N2 and a molecular weight of 560.18 g/mol. Its IUPAC name is 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine
PubChem CID59356840
Molecular FormulaC22H14I2N2
Molecular Weight560.18 g/mol
Exact Mass559.92
IUPAC Name2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine
SMILESCc1ccc(C#Cc2cc(C#Cc3ccc(C)cn3)c(I)cc2I)nc1
InChIInChI=1S/C22H14I2N2/c1-15-3-7-19(25-13-15)9-5-17-11-18(22(24)12-21(17)23)6-10-20-8-4-16(2)14-26-20/h3-4,7-8,11-14H,1-2H3
InChIKeyIKWSTZRJTFYGNH-UHFFFAOYSA-N
XLogP5.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.18
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine?
The IUPAC name of 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine (CID 59356840) is 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine?
The canonical SMILES for 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine is Cc1ccc(C#Cc2cc(C#Cc3ccc(C)cn3)c(I)cc2I)nc1.
What is the InChIKey of 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine?
The InChIKey is IKWSTZRJTFYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14I2N2/c1-15-3-7-19(25-13-15)9-5-17-11-18(22(24)12-21(17)23)6-10-20-8-4-16(2)14-26-20/h3-4,7-8,11-14H,1-2H3.
What are the key properties of 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine?
2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine has a molecular weight of 560.18 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4-diiodo-5-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]ethynyl]-5-methylpyridine is sourced from PubChem (CID 59356840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).