2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine

C55H81I2N3O20 — CID 53255058

IUPAC2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(I)nc(C#Cc2cc(OCOC)cc(C#Cc3cc(OCCOCCOCCOCCOCCOCCOCCOCCOC)cc(I)n3)n2)c1
InChIInChI=1S/C55H81I2N3O20/c1-61-8-10-64-12-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-34-76-36-38-78-52-42-49(59-54(56)44-52)6-4-47-40-51(80-46-63-3)41-48(58-47)5-7-50-43-53(45-55(57)60-50)79-39-37-77-35-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-62-2/h40-45H,8-39,46H2,1-3H3
InChIKeyONAZPNCLQYAUQP-UHFFFAOYSA-N
MW1358.06 g/mol
LogP4.15
Rot. Bonds53

About 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine

2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine (PubChem CID 53255058) has the molecular formula C55H81I2N3O20 and a molecular weight of 1358.06 g/mol. Its IUPAC name is 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine.

Molecular Properties

Compound Name2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine
PubChem CID53255058
Molecular FormulaC55H81I2N3O20
Molecular Weight1358.06 g/mol
Exact Mass1357.35
IUPAC Name2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOc1cc(I)nc(C#Cc2cc(OCOC)cc(C#Cc3cc(OCCOCCOCCOCCOCCOCCOCCOCCOC)cc(I)n3)n2)c1
InChIInChI=1S/C55H81I2N3O20/c1-61-8-10-64-12-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-34-76-36-38-78-52-42-49(59-54(56)44-52)6-4-47-40-51(80-46-63-3)41-48(58-47)5-7-50-43-53(45-55(57)60-50)79-39-37-77-35-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-62-2/h40-45H,8-39,46H2,1-3H3
InChIKeyONAZPNCLQYAUQP-UHFFFAOYSA-N
XLogP4.15
TPSA223.27 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds53
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.06
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine?
The IUPAC name of 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine (CID 53255058) is 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine.
What is the SMILES notation for 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine?
The canonical SMILES for 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine is COCCOCCOCCOCCOCCOCCOCCOCCOc1cc(I)nc(C#Cc2cc(OCOC)cc(C#Cc3cc(OCCOCCOCCOCCOCCOCCOCCOCCOC)cc(I)n3)n2)c1.
What is the InChIKey of 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine?
The InChIKey is ONAZPNCLQYAUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81I2N3O20/c1-61-8-10-64-12-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-34-76-36-38-78-52-42-49(59-54(56)44-52)6-4-47-40-51(80-46-63-3)41-48(58-47)5-7-50-43-53(45-55(57)60-50)79-39-37-77-35-33-75-31-29-73-27-25-71-23-21-69-19-17-67-15-13-65-11-9-62-2/h40-45H,8-39,46H2,1-3H3.
What are the key properties of 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine?
2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine has a molecular weight of 1358.06 g/mol, XLogP of 4.15, 53 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[6-iodo-4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-pyridinyl]ethynyl]-4-(methoxymethoxy)pyridine is sourced from PubChem (CID 53255058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).