1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene

C20H4Cl14O2 — CID 154209465

IUPAC1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene
SMILESClc1c(Cl)c(Cl)c(OCc2c(Cl)c(Cl)c(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C20H4Cl14O2/c21-5-3(1-35-19-15(31)11(27)9(25)12(28)16(19)32)6(22)8(24)4(7(5)23)2-36-20-17(33)13(29)10(26)14(30)18(20)34/h1-2H2
InChIKeyPGAIPDQUMUPMIE-UHFFFAOYSA-N
MW772.59 g/mol
LogP13.99
Rot. Bonds6

About 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene

1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene (PubChem CID 154209465) has the molecular formula C20H4Cl14O2 and a molecular weight of 772.59 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene
PubChem CID154209465
Molecular FormulaC20H4Cl14O2
Molecular Weight772.59 g/mol
Exact Mass765.59
IUPAC Name1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene
SMILESClc1c(Cl)c(Cl)c(OCc2c(Cl)c(Cl)c(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C20H4Cl14O2/c21-5-3(1-35-19-15(31)11(27)9(25)12(28)16(19)32)6(22)8(24)4(7(5)23)2-36-20-17(33)13(29)10(26)14(30)18(20)34/h1-2H2
InChIKeyPGAIPDQUMUPMIE-UHFFFAOYSA-N
XLogP13.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.59
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene (CID 154209465) is 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene is Clc1c(Cl)c(Cl)c(OCc2c(Cl)c(Cl)c(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
The InChIKey is PGAIPDQUMUPMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4Cl14O2/c21-5-3(1-35-19-15(31)11(27)9(25)12(28)16(19)32)6(22)8(24)4(7(5)23)2-36-20-17(33)13(29)10(26)14(30)18(20)34/h1-2H2.
What are the key properties of 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene?
1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene has a molecular weight of 772.59 g/mol, XLogP of 13.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-[[2,3,5,6-tetrachloro-4-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]methoxy]benzene is sourced from PubChem (CID 154209465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).