1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene

C96H96I12O24 — CID 139094627

IUPAC1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene
SMILESCOCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC
InChIInChI=1S/6C16H16I2O4/c6*1-19-9-21-15-11(5-3-7-13(15)17)12-6-4-8-14(18)16(12)22-10-20-2/h6*3-8H,9-10H2,1-2H3
InChIKeyWROMYYIIXSVFCW-UHFFFAOYSA-N
MW3156.65 g/mol
LogP27.17
Rot. Bonds42

About 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene

1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene (PubChem CID 139094627) has the molecular formula C96H96I12O24 and a molecular weight of 3156.65 g/mol. Its IUPAC name is 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene
PubChem CID139094627
Molecular FormulaC96H96I12O24
Molecular Weight3156.65 g/mol
Exact Mass3155.48
IUPAC Name1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene
SMILESCOCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC
InChIInChI=1S/6C16H16I2O4/c6*1-19-9-21-15-11(5-3-7-13(15)17)12-6-4-8-14(18)16(12)22-10-20-2/h6*3-8H,9-10H2,1-2H3
InChIKeyWROMYYIIXSVFCW-UHFFFAOYSA-N
XLogP27.17
TPSA221.52 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003156.65
LogP ≤ 527.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[3-amino-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)aniline
CID 135022405
1,2-dichloro-4-iodo-3-(methoxymethoxy)benzene
CID 171367855
9,10-bis(methoxymethoxy)anthracene
CID 150706504
1,3,5-triiodo-2-(methoxymethoxy)benzene
CID 102384226
2-ethoxy-1,3-diiodobenzene
CID 165359155
1,2-bis(methoxymethoxy)-3-phenylbenzene
CID 11000249
[3-[3-chloro-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)phenyl]methanol
CID 54117056
1-bromo-3-(bromomethyl)-2-(methoxymethoxy)benzene
CID 65364520
1-iodo-2-methoxy-3-phenylbenzene
CID 164896113
1-chloro-3-fluoro-2-(methoxymethoxy)benzene
CID 131130632
[2-(methoxymethoxy)-3-methylphenyl]boronic acid
CID 44517875
N-[[3-[3-formyl-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)phenyl]methyl]formamide
CID 139069526

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene?
The IUPAC name of 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene (CID 139094627) is 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene.
What is the SMILES notation for 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene?
The canonical SMILES for 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene is COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.COCOc1c(I)cccc1-c1cccc(I)c1OCOC.
What is the InChIKey of 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene?
The InChIKey is WROMYYIIXSVFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/6C16H16I2O4/c6*1-19-9-21-15-11(5-3-7-13(15)17)12-6-4-8-14(18)16(12)22-10-20-2/h6*3-8H,9-10H2,1-2H3.
What are the key properties of 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene?
1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene has a molecular weight of 3156.65 g/mol, XLogP of 27.17, 42 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-[3-iodo-2-(methoxymethoxy)phenyl]-2-(methoxymethoxy)benzene is sourced from PubChem (CID 139094627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).