1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene

C18H2Cl10I2O — CID 87370423

IUPAC1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
SMILESClc1c(Cl)c(Cl)c(C(C#CI)OC(C#CI)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C18H2Cl10I2O/c19-9-7(10(20)14(24)17(27)13(9)23)5(1-3-29)31-6(2-4-30)8-11(21)15(25)18(28)16(26)12(8)22/h5-6H
InChIKeyAJIYSROYADYYTB-UHFFFAOYSA-N
MW842.55 g/mol
LogP11.81
Rot. Bonds4

About 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene

1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene (PubChem CID 87370423) has the molecular formula C18H2Cl10I2O and a molecular weight of 842.55 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
PubChem CID87370423
Molecular FormulaC18H2Cl10I2O
Molecular Weight842.55 g/mol
Exact Mass837.51
IUPAC Name1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
SMILESClc1c(Cl)c(Cl)c(C(C#CI)OC(C#CI)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C18H2Cl10I2O/c19-9-7(10(20)14(24)17(27)13(9)23)5(1-3-29)31-6(2-4-30)8-11(21)15(25)18(28)16(26)12(8)22/h5-6H
InChIKeyAJIYSROYADYYTB-UHFFFAOYSA-N
XLogP11.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.55
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene (CID 87370423) is 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene is Clc1c(Cl)c(Cl)c(C(C#CI)OC(C#CI)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The InChIKey is AJIYSROYADYYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2Cl10I2O/c19-9-7(10(20)14(24)17(27)13(9)23)5(1-3-29)31-6(2-4-30)8-11(21)15(25)18(28)16(26)12(8)22/h5-6H.
What are the key properties of 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene has a molecular weight of 842.55 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[3-iodo-1-[3-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene is sourced from PubChem (CID 87370423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).