2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane

C51H54I2O12 — CID 160896673

IUPAC2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane
SMILESIc1cc(I)c(OCCOCC2CO2)c(C(c2cccc(-c3ccc(OCCOCC4CO4)cc3)c2)c2cc(-c3ccc(OCCOCC4CO4)cc3)ccc2OCCOCC2CO2)c1
InChIInChI=1S/C51H54I2O12/c52-39-24-47(51(48(53)25-39)61-21-17-57-29-45-33-65-45)50(38-3-1-2-36(22-38)34-4-9-40(10-5-34)58-18-14-54-26-42-30-62-42)46-23-37(8-13-49(46)60-20-16-56-28-44-32-64-44)35-6-11-41(12-7-35)59-19-15-55-27-43-31-63-43/h1-13,22-25,42-45,50H,14-21,26-33H2
InChIKeySNONIFHHPDXRJX-UHFFFAOYSA-N
MW1112.79 g/mol
LogP8.59
Rot. Bonds29

About 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane

2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane (PubChem CID 160896673) has the molecular formula C51H54I2O12 and a molecular weight of 1112.79 g/mol. Its IUPAC name is 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane
PubChem CID160896673
Molecular FormulaC51H54I2O12
Molecular Weight1112.79 g/mol
Exact Mass1112.17
IUPAC Name2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane
SMILESIc1cc(I)c(OCCOCC2CO2)c(C(c2cccc(-c3ccc(OCCOCC4CO4)cc3)c2)c2cc(-c3ccc(OCCOCC4CO4)cc3)ccc2OCCOCC2CO2)c1
InChIInChI=1S/C51H54I2O12/c52-39-24-47(51(48(53)25-39)61-21-17-57-29-45-33-65-45)50(38-3-1-2-36(22-38)34-4-9-40(10-5-34)58-18-14-54-26-42-30-62-42)46-23-37(8-13-49(46)60-20-16-56-28-44-32-64-44)35-6-11-41(12-7-35)59-19-15-55-27-43-31-63-43/h1-13,22-25,42-45,50H,14-21,26-33H2
InChIKeySNONIFHHPDXRJX-UHFFFAOYSA-N
XLogP8.59
TPSA123.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.79
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane with MolForge

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Related Compounds

2-[2-[2-butan-2-yl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442404
2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 155033612
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
2-[2-[2,4-dimethyl-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclopenta-2,4-dien-1-yl]methyl]phenoxy]ethoxymethyl]oxirane
CID 156545125
4-[2-[4-[4-[2-(4-hydroxyphenoxy)ethoxy]-3-[[2-[2-(4-hydroxyphenoxy)ethoxy]-5-[4-[2-(4-hydroxyphenoxy)ethoxy]phenyl]phenyl]-(4-phenylphenyl)methyl]phenyl]phenoxy]ethoxy]phenol
CID 142364310
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
CID 100977910
2-[2-(2-phenoxyethoxy)ethoxymethyl]oxirane
CID 59687579
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
2-[[4-[3-fluoro-4-[[4-(oxiran-2-ylmethoxymethoxy)phenoxy]methoxy]phenyl]phenoxy]methoxymethyl]oxirane
CID 59790799
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]sulfanylphenoxy]ethoxymethyl]oxirane
CID 143216259
2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 54048313
2-[2-(5-fluoronaphthalen-1-yl)oxyethoxymethyl]oxirane
CID 155190944

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane?
The IUPAC name of 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane (CID 160896673) is 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane.
What is the SMILES notation for 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane?
The canonical SMILES for 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane is Ic1cc(I)c(OCCOCC2CO2)c(C(c2cccc(-c3ccc(OCCOCC4CO4)cc3)c2)c2cc(-c3ccc(OCCOCC4CO4)cc3)ccc2OCCOCC2CO2)c1.
What is the InChIKey of 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane?
The InChIKey is SNONIFHHPDXRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54I2O12/c52-39-24-47(51(48(53)25-39)61-21-17-57-29-45-33-65-45)50(38-3-1-2-36(22-38)34-4-9-40(10-5-34)58-18-14-54-26-42-30-62-42)46-23-37(8-13-49(46)60-20-16-56-28-44-32-64-44)35-6-11-41(12-7-35)59-19-15-55-27-43-31-63-43/h1-13,22-25,42-45,50H,14-21,26-33H2.
What are the key properties of 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane?
2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 1112.79 g/mol, XLogP of 8.59, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4-diiodo-6-[[2-[2-(oxiran-2-ylmethoxy)ethoxy]-5-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]-[3-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]methyl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 160896673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).