(4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol

C36H38N2O2Se2 — CID 139069348

IUPAC(4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol
SMILESCc1ccc(C2=N[C@@](C)(O)C[C@H](c3ccccc3)[Se]2)cc1.Cc1ccc(C2=N[C@@](C)(O)C[C@H](c3ccccc3)[Se]2)cc1
InChIInChI=1S/2C18H19NOSe/c2*1-13-8-10-15(11-9-13)17-19-18(2,20)12-16(21-17)14-6-4-3-5-7-14/h2*3-11,16,20H,12H2,1-2H3/t2*16-,18+/m11/s1
InChIKeyIWIWJWHCKJPKGZ-RQSISSSHSA-N
MW688.63 g/mol
LogP6.60
Rot. Bonds4

About (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol

(4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol (PubChem CID 139069348) has the molecular formula C36H38N2O2Se2 and a molecular weight of 688.63 g/mol. Its IUPAC name is (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol.

Molecular Properties

Compound Name(4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol
PubChem CID139069348
Molecular FormulaC36H38N2O2Se2
Molecular Weight688.63 g/mol
Exact Mass690.13
IUPAC Name(4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol
SMILESCc1ccc(C2=N[C@@](C)(O)C[C@H](c3ccccc3)[Se]2)cc1.Cc1ccc(C2=N[C@@](C)(O)C[C@H](c3ccccc3)[Se]2)cc1
InChIInChI=1S/2C18H19NOSe/c2*1-13-8-10-15(11-9-13)17-19-18(2,20)12-16(21-17)14-6-4-3-5-7-14/h2*3-11,16,20H,12H2,1-2H3/t2*16-,18+/m11/s1
InChIKeyIWIWJWHCKJPKGZ-RQSISSSHSA-N
XLogP6.60
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol?
The IUPAC name of (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol (CID 139069348) is (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol.
What is the SMILES notation for (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol?
The canonical SMILES for (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol is Cc1ccc(C2=N[C@@](C)(O)C[C@H](c3ccccc3)[Se]2)cc1.Cc1ccc(C2=N[C@@](C)(O)C[C@H](c3ccccc3)[Se]2)cc1.
What is the InChIKey of (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol?
The InChIKey is IWIWJWHCKJPKGZ-RQSISSSHSA-N. The full InChI is InChI=1S/2C18H19NOSe/c2*1-13-8-10-15(11-9-13)17-19-18(2,20)12-16(21-17)14-6-4-3-5-7-14/h2*3-11,16,20H,12H2,1-2H3/t2*16-,18+/m11/s1.
What are the key properties of (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol?
(4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol has a molecular weight of 688.63 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-methyl-2-(4-methylphenyl)-6-phenyl-5,6-dihydro-1,3-selenazin-4-ol is sourced from PubChem (CID 139069348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).