3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole

C18H18N2O4Se — CID 11327190

IUPAC3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole
SMILESCOc1ccc(-c2n[se]c(-c3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C18H18N2O4Se/c1-21-13-7-5-11(9-15(13)23-3)17-19-18(25-20-17)12-6-8-14(22-2)16(10-12)24-4/h5-10H,1-4H3
InChIKeyRBMZXPKLGCVGIC-UHFFFAOYSA-N
MW405.31 g/mol
LogP2.90
Rot. Bonds6

About 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole

3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole (PubChem CID 11327190) has the molecular formula C18H18N2O4Se and a molecular weight of 405.31 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole
PubChem CID11327190
Molecular FormulaC18H18N2O4Se
Molecular Weight405.31 g/mol
Exact Mass406.04
IUPAC Name3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole
SMILESCOc1ccc(-c2n[se]c(-c3ccc(OC)c(OC)c3)n2)cc1OC
InChIInChI=1S/C18H18N2O4Se/c1-21-13-7-5-11(9-15(13)23-3)17-19-18(25-20-17)12-6-8-14(22-2)16(10-12)24-4/h5-10H,1-4H3
InChIKeyRBMZXPKLGCVGIC-UHFFFAOYSA-N
XLogP2.90
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
4-bromo-3,5-bis(3,4-dimethoxyphenyl)-1,2-oxazole
CID 19585869
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
4-chloro-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine
CID 43557828
4-(3,4-dimethoxyphenyl)-1,3,5-triazin-2-amine
CID 63867126
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
2-(3,4-dimethoxyphenyl)pyrimidin-5-amine
CID 43142283
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
4-chloro-2-[3-(difluoromethoxy)-4-methoxyphenyl]-5,6-dimethylpyrimidine
CID 60996659
3-(3,4-dimethoxyphenyl)-5-[(1S)-1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazole
CID 2203125
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127
2-(3,4-dimethoxyphenyl)naphthalene
CID 10890732

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole?
The IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole (CID 11327190) is 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole.
What is the SMILES notation for 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole?
The canonical SMILES for 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole is COc1ccc(-c2n[se]c(-c3ccc(OC)c(OC)c3)n2)cc1OC.
What is the InChIKey of 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole?
The InChIKey is RBMZXPKLGCVGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4Se/c1-21-13-7-5-11(9-15(13)23-3)17-19-18(25-20-17)12-6-8-14(22-2)16(10-12)24-4/h5-10H,1-4H3.
What are the key properties of 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole?
3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole has a molecular weight of 405.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethoxyphenyl)-1,2,4-selenadiazole is sourced from PubChem (CID 11327190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).