4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol

C22H27NOSe — CID 134920167

IUPAC4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol
SMILESCCCCCC1=NC(C)(O)CC(c2ccccc2)(c2ccccc2)[Se]1
InChIInChI=1S/C22H27NOSe/c1-3-4-7-16-20-23-21(2,24)17-22(25-20,18-12-8-5-9-13-18)19-14-10-6-11-15-19/h5-6,8-15,24H,3-4,7,16-17H2,1-2H3
InChIKeyNVXKHKDEPRHLDA-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.73
Rot. Bonds6

About 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol

4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol (PubChem CID 134920167) has the molecular formula C22H27NOSe and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol.

Molecular Properties

Compound Name4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol
PubChem CID134920167
Molecular FormulaC22H27NOSe
Molecular Weight400.42 g/mol
Exact Mass401.13
IUPAC Name4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol
SMILESCCCCCC1=NC(C)(O)CC(c2ccccc2)(c2ccccc2)[Se]1
InChIInChI=1S/C22H27NOSe/c1-3-4-7-16-20-23-21(2,24)17-22(25-20,18-12-8-5-9-13-18)19-14-10-6-11-15-19/h5-6,8-15,24H,3-4,7,16-17H2,1-2H3
InChIKeyNVXKHKDEPRHLDA-UHFFFAOYSA-N
XLogP4.73
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol?
The IUPAC name of 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol (CID 134920167) is 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol.
What is the SMILES notation for 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol?
The canonical SMILES for 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol is CCCCCC1=NC(C)(O)CC(c2ccccc2)(c2ccccc2)[Se]1.
What is the InChIKey of 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol?
The InChIKey is NVXKHKDEPRHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOSe/c1-3-4-7-16-20-23-21(2,24)17-22(25-20,18-12-8-5-9-13-18)19-14-10-6-11-15-19/h5-6,8-15,24H,3-4,7,16-17H2,1-2H3.
What are the key properties of 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol?
4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol has a molecular weight of 400.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentyl-6,6-diphenyl-5H-1,3-selenazin-4-ol is sourced from PubChem (CID 134920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).