3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine

C20H22N2O2 — CID 589425

IUPAC3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine
SMILESCc1cc(C)c(C2=NOC(c3c(C)cc(C)cc3C)=NO2)c(C)c1
InChIInChI=1S/C20H22N2O2/c1-11-7-13(3)17(14(4)8-11)19-21-24-20(22-23-19)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKeyRFFVDPBUUGDTFG-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.61
Rot. Bonds2

About 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine

3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine (PubChem CID 589425) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine.

Molecular Properties

Compound Name3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine
PubChem CID589425
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine
SMILESCc1cc(C)c(C2=NOC(c3c(C)cc(C)cc3C)=NO2)c(C)c1
InChIInChI=1S/C20H22N2O2/c1-11-7-13(3)17(14(4)8-11)19-21-24-20(22-23-19)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
InChIKeyRFFVDPBUUGDTFG-UHFFFAOYSA-N
XLogP4.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine?
The IUPAC name of 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine (CID 589425) is 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine.
What is the SMILES notation for 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine?
The canonical SMILES for 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine is Cc1cc(C)c(C2=NOC(c3c(C)cc(C)cc3C)=NO2)c(C)c1.
What is the InChIKey of 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine?
The InChIKey is RFFVDPBUUGDTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-11-7-13(3)17(14(4)8-11)19-21-24-20(22-23-19)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3.
What are the key properties of 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine?
3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine has a molecular weight of 322.41 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,4,6-trimethylphenyl)-1,4,2,5-dioxadiazine is sourced from PubChem (CID 589425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).