4,5-bis(4-tert-butylphenyl)selenadiazole

C22H26N2Se — CID 134881671

IUPAC4,5-bis(4-tert-butylphenyl)selenadiazole
SMILESCC(C)(C)c1ccc(-c2nn[se]c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2Se/c1-21(2,3)17-11-7-15(8-12-17)19-20(25-24-23-19)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKeyMOCVVQGQVRYSHR-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.46
Rot. Bonds2

About 4,5-bis(4-tert-butylphenyl)selenadiazole

4,5-bis(4-tert-butylphenyl)selenadiazole (PubChem CID 134881671) has the molecular formula C22H26N2Se and a molecular weight of 397.42 g/mol. Its IUPAC name is 4,5-bis(4-tert-butylphenyl)selenadiazole.

Molecular Properties

Compound Name4,5-bis(4-tert-butylphenyl)selenadiazole
PubChem CID134881671
Molecular FormulaC22H26N2Se
Molecular Weight397.42 g/mol
Exact Mass398.13
IUPAC Name4,5-bis(4-tert-butylphenyl)selenadiazole
SMILESCC(C)(C)c1ccc(-c2nn[se]c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2Se/c1-21(2,3)17-11-7-15(8-12-17)19-20(25-24-23-19)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKeyMOCVVQGQVRYSHR-UHFFFAOYSA-N
XLogP5.46
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[(R)-phenyl-[4-(p-tolyl)selenadiazol-5-yl]methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
CID 56666224
(4S)-4-[(R)-(4-phenylselenadiazol-5-yl)-(p-tolyl)methyl]-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazole
CID 56668310
3-Selena-4,5-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaene
CID 12682367
4,5-Diphenyl-1,2,3-selenadiazole
CID 11161930
4-(4-methylphenyl)-5-phenyl-2H-triazole
CID 14248857
4-phenyl-5-(1-phenylethenyl)-2H-triazole
CID 101859600
5-Methyl-4-phenylselenadiazole
CID 134897569
5-(4-Methylphenyl)-3-phenyl-4-(trifluoromethyl)-1,2-selenazole
CID 175493043
4-(4-Methylphenyl)-1,2,3-selenadiazole
CID 4918299
4-(1-Azido-2,2-dimethyl-1-phenylpropyl)-5-phenyl-2H-1,2,3-triazole
CID 13125623
5,7-Diphenyl-6,7-dihydro-1,2,3-benzoselenadiazole
CID 15402125
4-(4-methylphenyl)-5-[2-(4-methylphenyl)ethynyl]-2H-triazole
CID 71498117

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-tert-butylphenyl)selenadiazole?
The IUPAC name of 4,5-bis(4-tert-butylphenyl)selenadiazole (CID 134881671) is 4,5-bis(4-tert-butylphenyl)selenadiazole.
What is the SMILES notation for 4,5-bis(4-tert-butylphenyl)selenadiazole?
The canonical SMILES for 4,5-bis(4-tert-butylphenyl)selenadiazole is CC(C)(C)c1ccc(-c2nn[se]c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4,5-bis(4-tert-butylphenyl)selenadiazole?
The InChIKey is MOCVVQGQVRYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2Se/c1-21(2,3)17-11-7-15(8-12-17)19-20(25-24-23-19)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3.
What are the key properties of 4,5-bis(4-tert-butylphenyl)selenadiazole?
4,5-bis(4-tert-butylphenyl)selenadiazole has a molecular weight of 397.42 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-tert-butylphenyl)selenadiazole is sourced from PubChem (CID 134881671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).