4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole

C36H47N3O2Se — CID 177393760

IUPAC4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole
SMILESCCCCCCCCOc1ccccc1[Se]c1ccccc1-n1cc(-c2ccccc2OCCCCCCCC)nn1
InChIInChI=1S/C36H47N3O2Se/c1-3-5-7-9-11-19-27-40-33-23-15-13-21-30(33)31-29-39(38-37-31)32-22-14-17-25-35(32)42-36-26-18-16-24-34(36)41-28-20-12-10-8-6-4-2/h13-18,21-26,29H,3-12,19-20,27-28H2,1-2H3
InChIKeyBSAPKQMOBUSFFM-UHFFFAOYSA-N
MW632.75 g/mol
LogP8.07
Rot. Bonds20

About 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole

4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole (PubChem CID 177393760) has the molecular formula C36H47N3O2Se and a molecular weight of 632.75 g/mol. Its IUPAC name is 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole.

Molecular Properties

Compound Name4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole
PubChem CID177393760
Molecular FormulaC36H47N3O2Se
Molecular Weight632.75 g/mol
Exact Mass633.28
IUPAC Name4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole
SMILESCCCCCCCCOc1ccccc1[Se]c1ccccc1-n1cc(-c2ccccc2OCCCCCCCC)nn1
InChIInChI=1S/C36H47N3O2Se/c1-3-5-7-9-11-19-27-40-33-23-15-13-21-30(33)31-29-39(38-37-31)32-22-14-17-25-35(32)42-36-26-18-16-24-34(36)41-28-20-12-10-8-6-4-2/h13-18,21-26,29H,3-12,19-20,27-28H2,1-2H3
InChIKeyBSAPKQMOBUSFFM-UHFFFAOYSA-N
XLogP8.07
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-6-(2-octoxyphenyl)pyridazine
CID 19909321
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426
1-octadecoxy-2-phenylbenzene
CID 70983974
3-dodecoxy-6-[2-(2-methylbutoxy)phenyl]pyridazine
CID 19909361
[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 54847198
1-heptoxy-2-iodobenzene
CID 63530624
1,4-bis(2-bromophenyl)triazole
CID 102455877
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-(2-hexoxyphenyl)-5-(3-methoxypropyl)pyridine
CID 19807867
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920

Frequently Asked Questions

What is the IUPAC name of 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole?
The IUPAC name of 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole (CID 177393760) is 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole.
What is the SMILES notation for 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole?
The canonical SMILES for 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole is CCCCCCCCOc1ccccc1[Se]c1ccccc1-n1cc(-c2ccccc2OCCCCCCCC)nn1.
What is the InChIKey of 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole?
The InChIKey is BSAPKQMOBUSFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O2Se/c1-3-5-7-9-11-19-27-40-33-23-15-13-21-30(33)31-29-39(38-37-31)32-22-14-17-25-35(32)42-36-26-18-16-24-34(36)41-28-20-12-10-8-6-4-2/h13-18,21-26,29H,3-12,19-20,27-28H2,1-2H3.
What are the key properties of 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole?
4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole has a molecular weight of 632.75 g/mol, XLogP of 8.07, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-octoxyphenyl)-1-[2-(2-octoxyphenyl)selanylphenyl]triazole is sourced from PubChem (CID 177393760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).