2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol

C41H54I2N4O11 — CID 177454365

IUPAC2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol
SMILESCCCCCc1cc(C#Cc2cc(OCCN(OCCOC)OCCOC)cc(I)n2)c(O)c(C#Cc2cc(OCCN(OCCOC)OCCOC)cc(I)n2)c1
InChIInChI=1S/C41H54I2N4O11/c1-6-7-8-9-32-26-33(10-12-35-28-37(30-39(42)44-35)53-16-14-46(55-22-18-49-2)56-23-19-50-3)41(48)34(27-32)11-13-36-29-38(31-40(43)45-36)54-17-15-47(57-24-20-51-4)58-25-21-52-5/h26-31,48H,6-9,14-25H2,1-5H3
InChIKeyCEDIQCHXDNIYAG-UHFFFAOYSA-N
MW1032.71 g/mol
LogP5.60
Rot. Bonds28

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

2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol (PubChem CID 177454365) has the molecular formula C41H54I2N4O11 and a molecular weight of 1032.71 g/mol. Its IUPAC name is 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol.

Molecular Properties

Compound Name2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol
PubChem CID177454365
Molecular FormulaC41H54I2N4O11
Molecular Weight1032.71 g/mol
Exact Mass1032.19
IUPAC Name2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol
SMILESCCCCCc1cc(C#Cc2cc(OCCN(OCCOC)OCCOC)cc(I)n2)c(O)c(C#Cc2cc(OCCN(OCCOC)OCCOC)cc(I)n2)c1
InChIInChI=1S/C41H54I2N4O11/c1-6-7-8-9-32-26-33(10-12-35-28-37(30-39(42)44-35)53-16-14-46(55-22-18-49-2)56-23-19-50-3)41(48)34(27-32)11-13-36-29-38(31-40(43)45-36)54-17-15-47(57-24-20-51-4)58-25-21-52-5/h26-31,48H,6-9,14-25H2,1-5H3
InChIKeyCEDIQCHXDNIYAG-UHFFFAOYSA-N
XLogP5.60
TPSA144.79 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
CID 122378422
2-[2-[2-hydroxy-3-[2-[2-hydroxy-3-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(2-hydroxy-3-iodo-5-pentylphenyl)ethynyl]-4-pentylphenol
CID 177417800
2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
CID 102347377
2-[2-[2-(methoxymethoxy)-3-[2-(4-methylphenyl)ethynyl]-5-pentylphenyl]ethynyl]-6-[2-(4-methylphenyl)ethynyl]-4-octoxypyridine
CID 122378423
22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane
CID 102508991
2-dodec-1-ynyl-6-[2-[6-ethynyl-4-(methoxymethoxy)-2-pyridinyl]ethynyl]-4-octoxypyridine
CID 102406955
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-butyl-3,5-diheptoxybenzene
CID 91325989
2,6-dimethoxy-4-pentylphenol
CID 22625510
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
CID 176949233

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol?
The IUPAC name of 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol (CID 177454365) is 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol.
What is the SMILES notation for 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol?
The canonical SMILES for 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol is CCCCCc1cc(C#Cc2cc(OCCN(OCCOC)OCCOC)cc(I)n2)c(O)c(C#Cc2cc(OCCN(OCCOC)OCCOC)cc(I)n2)c1.
What is the InChIKey of 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol?
The InChIKey is CEDIQCHXDNIYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54I2N4O11/c1-6-7-8-9-32-26-33(10-12-35-28-37(30-39(42)44-35)53-16-14-46(55-22-18-49-2)56-23-19-50-3)41(48)34(27-32)11-13-36-29-38(31-40(43)45-36)54-17-15-47(57-24-20-51-4)58-25-21-52-5/h26-31,48H,6-9,14-25H2,1-5H3.
What are the key properties of 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol?
2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol has a molecular weight of 1032.71 g/mol, XLogP of 5.60, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol is sourced from PubChem (CID 177454365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).