2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

• ChemBase ID: 156584
• Molecular Formular: C21H13N
• Molecular Mass: 279.33462
• Monoisotopic Mass: 279.10479942
• SMILES: c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1
• Canonical SMILES: c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1
• InChI: InChI=1S/C21H13N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-13H
• InChIKey: BTVBCAKHMZHLFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• IUPAC Traditional name: 3,4,5,6-dibenzacridine
• Synonyms: Dibenz[c,h]acridine; 二苯并[c,h]吖啶

Database IDs

• CAS Number: 224-53-3
• MDL Number: MFCD00215937
• Beilstein Number: 209259
• PubChem SID: 162250721; 24892195
• PubChem CID: 9178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.415428
• LogD (pH = 7.4): 5.484226
• Log P: 5.485181
• Molar Refractivity: 88.9579 cm^3
• Polarizability: 40.167168 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C21H13N

DETAILS

Sigma Aldrich - BCR156R

Legal Information
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