6-(4-nitrophenyl)-2,4-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

• ChemBase ID: 157403
• Molecular Formular: C22H17N3O2
• Molecular Mass: 355.38928
• Monoisotopic Mass: 355.1320768
• SMILES: c1ccc(cc1)C1N=C(C2N1C2c1ccc(cc1)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1N2C1C(=NC2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17N3O2/c26-25(27)18-13-11-16(12-14-18)20-21-19(15-7-3-1-4-8-15)23-22(24(20)21)17-9-5-2-6-10-17/h1-14,20-22H
• InChIKey: MMPJPLZUJANSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-nitrophenyl)-2,4-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
• IUPAC Traditional name: 6-(4-nitrophenyl)-2,4-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
• Synonyms: 6-(4-Nitrophenyl)-2,4-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene; Tin(II) ionophore II; 6-(4-硝基苯基)-2,4-二苯基-1,3-二叠氮双环[3.1.0]己-3-烯; 锡(II) 离子载体

Database IDs

• CAS Number: 13591-58-7
• MDL Number: MFCD16652543
• PubChem SID: 162251540
• PubChem CID: 20389469

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3019667
• LogD (pH = 7.4): 5.3022084
• Log P: 5.3022113
• Molar Refractivity: 103.6086 cm^3
• Polarizability: 39.5184 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C22H17N3O2

DETAILS

Sigma Aldrich - 73443

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH