1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene

C41H43I3O3 — CID 139145034

IUPAC1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene
SMILESCCc1c(COc2ccc(I)cc2)c(CC)c(COc2ccc(I)cc2)c(CC)c1COc1ccc(I)cc1.Cc1cccc(C)c1
InChIInChI=1S/C33H33I3O3.C8H10/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-7-4-3-5-8(2)6-7/h7-18H,4-6,19-21H2,1-3H3;3-6H,1-2H3
InChIKeyIEIFCQXSHVGEAN-UHFFFAOYSA-N
MW964.50 g/mol
LogP12.23
Rot. Bonds12

About 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene

1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene (PubChem CID 139145034) has the molecular formula C41H43I3O3 and a molecular weight of 964.50 g/mol. Its IUPAC name is 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene.

Molecular Properties

Compound Name1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene
PubChem CID139145034
Molecular FormulaC41H43I3O3
Molecular Weight964.50 g/mol
Exact Mass964.03
IUPAC Name1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene
SMILESCCc1c(COc2ccc(I)cc2)c(CC)c(COc2ccc(I)cc2)c(CC)c1COc1ccc(I)cc1.Cc1cccc(C)c1
InChIInChI=1S/C33H33I3O3.C8H10/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-7-4-3-5-8(2)6-7/h7-18H,4-6,19-21H2,1-3H3;3-6H,1-2H3
InChIKeyIEIFCQXSHVGEAN-UHFFFAOYSA-N
XLogP12.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.50
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-iodophenoxy)methyl]-3,5-dimethylbenzene
CID 60644543
1-iodo-4-[(3-methylphenoxy)methyl]benzene
CID 65490135
1,3-dichloro-2-[(4-iodophenoxy)methyl]benzene
CID 60627529
phosphane;tris(1,3-xylene)
CID 67351774
1-ethyl-2-[(3-methylphenoxy)methyl]benzene
CID 70995774
1,3-dimethyl-5-[(3-methylphenoxy)methyl]benzene
CID 60644540
1-bromo-3-[(4-iodophenoxy)methyl]benzene
CID 60645515
ethane;propane;1,3-xylene
CID 144528046
6-[(4-iodophenoxy)methyl]pyridin-2-amine
CID 79238777
1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
CID 146262404
tris(1,2,3,4,5-pentamethylbenzene);bis(1,2,4,5-tetramethylbenzene);2,3,4-triethyl-1,5-dimethylbenzene;1,3-xylene
CID 160655385
propane;1,2-xylene;1,3-xylene
CID 153377631

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene?
The IUPAC name of 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene (CID 139145034) is 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene.
What is the SMILES notation for 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene?
The canonical SMILES for 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene is CCc1c(COc2ccc(I)cc2)c(CC)c(COc2ccc(I)cc2)c(CC)c1COc1ccc(I)cc1.Cc1cccc(C)c1.
What is the InChIKey of 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene?
The InChIKey is IEIFCQXSHVGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33I3O3.C8H10/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-7-4-3-5-8(2)6-7/h7-18H,4-6,19-21H2,1-3H3;3-6H,1-2H3.
What are the key properties of 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene?
1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene has a molecular weight of 964.50 g/mol, XLogP of 12.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triethyl-2,4,6-tris[(4-iodophenoxy)methyl]benzene;1,3-xylene is sourced from PubChem (CID 139145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).