[2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane

C26H29AsCl2O2 — CID 139156863

IUPAC[2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane
SMILESCc1cc(C)c(OCc2cccc(COc3c(C)cc(C)cc3C)c2[As](Cl)Cl)c(C)c1
InChIInChI=1S/C26H29AsCl2O2/c1-16-10-18(3)25(19(4)11-16)30-14-22-8-7-9-23(24(22)27(28)29)15-31-26-20(5)12-17(2)13-21(26)6/h7-13H,14-15H2,1-6H3
InChIKeyIRBXMTGHQTXTIX-UHFFFAOYSA-N
MW519.34 g/mol
LogP6.87
Rot. Bonds7

About [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane

[2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane (PubChem CID 139156863) has the molecular formula C26H29AsCl2O2 and a molecular weight of 519.34 g/mol. Its IUPAC name is [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane.

Molecular Properties

Compound Name[2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane
PubChem CID139156863
Molecular FormulaC26H29AsCl2O2
Molecular Weight519.34 g/mol
Exact Mass518.08
IUPAC Name[2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane
SMILESCc1cc(C)c(OCc2cccc(COc3c(C)cc(C)cc3C)c2[As](Cl)Cl)c(C)c1
InChIInChI=1S/C26H29AsCl2O2/c1-16-10-18(3)25(19(4)11-16)30-14-22-8-7-9-23(24(22)27(28)29)15-31-26-20(5)12-17(2)13-21(26)6/h7-13H,14-15H2,1-6H3
InChIKeyIRBXMTGHQTXTIX-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.34
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane?
The IUPAC name of [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane (CID 139156863) is [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane.
What is the SMILES notation for [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane?
The canonical SMILES for [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane is Cc1cc(C)c(OCc2cccc(COc3c(C)cc(C)cc3C)c2[As](Cl)Cl)c(C)c1.
What is the InChIKey of [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane?
The InChIKey is IRBXMTGHQTXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29AsCl2O2/c1-16-10-18(3)25(19(4)11-16)30-14-22-8-7-9-23(24(22)27(28)29)15-31-26-20(5)12-17(2)13-21(26)6/h7-13H,14-15H2,1-6H3.
What are the key properties of [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane?
[2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane has a molecular weight of 519.34 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[(2,4,6-trimethylphenoxy)methyl]phenyl]-dichloroarsane is sourced from PubChem (CID 139156863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).