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

C18H2Cl10I2O — CID 87370422

IUPAC1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
SMILESC#CC(I)(OC(I)(C#C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H2Cl10I2O/c1-3-17(29,5-7(19)11(23)15(27)12(24)8(5)20)31-18(30,4-2)6-9(21)13(25)16(28)14(26)10(6)22/h1-2H
InChIKeyJQMMMWRCMSBFRK-UHFFFAOYSA-N
MW842.55 g/mol
LogP11.38
Rot. Bonds4

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

1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene (PubChem CID 87370422) 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-[1-iodo-1-[1-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-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
PubChem CID87370422
Molecular FormulaC18H2Cl10I2O
Molecular Weight842.55 g/mol
Exact Mass837.51
IUPAC Name1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
SMILESC#CC(I)(OC(I)(C#C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C18H2Cl10I2O/c1-3-17(29,5-7(19)11(23)15(27)12(24)8(5)20)31-18(30,4-2)6-9(21)13(25)16(28)14(26)10(6)22/h1-2H
InChIKeyJQMMMWRCMSBFRK-UHFFFAOYSA-N
XLogP11.38
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 ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-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-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene (CID 87370422) is 1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-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-[1-iodo-1-[1-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-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene is C#CC(I)(OC(I)(C#C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The InChIKey is JQMMMWRCMSBFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2Cl10I2O/c1-3-17(29,5-7(19)11(23)15(27)12(24)8(5)20)31-18(30,4-2)6-9(21)13(25)16(28)14(26)10(6)22/h1-2H.
What are the key properties of 1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
1,2,3,4,5-pentachloro-6-[1-iodo-1-[1-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 11.38, 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-[1-iodo-1-[1-iodo-1-(2,3,4,5,6-pentachlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene is sourced from PubChem (CID 87370422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).