4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol

C39H59N3O3Se3 — CID 157385877

IUPAC4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol
SMILESCCC1(O)CC[Se]C(c2ccc(C)cc2)=N1.CCCCCC1=NC(O)(CC)CC[Se]1.Cc1ccc(C2=NC(C)(O)CC(C(C)C)[Se]2)cc1
InChIInChI=1S/C15H21NOSe.C13H17NOSe.C11H21NOSe/c1-10(2)13-9-15(4,17)16-14(18-13)12-7-5-11(3)6-8-12;1-3-13(15)8-9-16-12(14-13)11-6-4-10(2)5-7-11;1-3-5-6-7-10-12-11(13,4-2)8-9-14-10/h5-8,10,13,17H,9H2,1-4H3;4-7,15H,3,8-9H2,1-2H3;13H,3-9H2,1-2H3
InChIKeyBLKOJYDXGWCNEC-UHFFFAOYSA-N
MW854.80 g/mol
LogP7.96
Rot. Bonds9

About 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol

4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol (PubChem CID 157385877) has the molecular formula C39H59N3O3Se3 and a molecular weight of 854.80 g/mol. Its IUPAC name is 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol.

Molecular Properties

Compound Name4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol
PubChem CID157385877
Molecular FormulaC39H59N3O3Se3
Molecular Weight854.80 g/mol
Exact Mass857.21
IUPAC Name4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol
SMILESCCC1(O)CC[Se]C(c2ccc(C)cc2)=N1.CCCCCC1=NC(O)(CC)CC[Se]1.Cc1ccc(C2=NC(C)(O)CC(C(C)C)[Se]2)cc1
InChIInChI=1S/C15H21NOSe.C13H17NOSe.C11H21NOSe/c1-10(2)13-9-15(4,17)16-14(18-13)12-7-5-11(3)6-8-12;1-3-13(15)8-9-16-12(14-13)11-6-4-10(2)5-7-11;1-3-5-6-7-10-12-11(13,4-2)8-9-14-10/h5-8,10,13,17H,9H2,1-4H3;4-7,15H,3,8-9H2,1-2H3;13H,3-9H2,1-2H3
InChIKeyBLKOJYDXGWCNEC-UHFFFAOYSA-N
XLogP7.96
TPSA97.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.80
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol?
The IUPAC name of 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol (CID 157385877) is 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol.
What is the SMILES notation for 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol?
The canonical SMILES for 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol is CCC1(O)CC[Se]C(c2ccc(C)cc2)=N1.CCCCCC1=NC(O)(CC)CC[Se]1.Cc1ccc(C2=NC(C)(O)CC(C(C)C)[Se]2)cc1.
What is the InChIKey of 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol?
The InChIKey is BLKOJYDXGWCNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOSe.C13H17NOSe.C11H21NOSe/c1-10(2)13-9-15(4,17)16-14(18-13)12-7-5-11(3)6-8-12;1-3-13(15)8-9-16-12(14-13)11-6-4-10(2)5-7-11;1-3-5-6-7-10-12-11(13,4-2)8-9-14-10/h5-8,10,13,17H,9H2,1-4H3;4-7,15H,3,8-9H2,1-2H3;13H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol?
4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol has a molecular weight of 854.80 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-methylphenyl)-5,6-dihydro-1,3-selenazin-4-ol;4-ethyl-2-pentyl-5,6-dihydro-1,3-selenazin-4-ol;4-methyl-2-(4-methylphenyl)-6-propan-2-yl-5,6-dihydro-1,3-selenazin-4-ol is sourced from PubChem (CID 157385877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).