2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-chromahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaen-22-ylium chloride

• ChemBase ID: 156437
• Molecular Formular: C44H38ClCrN4
• Molecular Mass: 710.24842
• Monoisotopic Mass: 709.21900742
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Cr+]4)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2.[Cl-]
• Canonical SMILES: C1=CC2NC1C(c1ccccc1)c1ccc3n1[Cr+]n1c(C2c2ccccc2)ccc1C(C1NC(C3c2ccccc2)C=C1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C44H38N4.ClH.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28,33,35,38,40-45,48H;1H;/q-2;;+3/p-1
• InChIKey: HMSWTWDTHNBBKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-chromahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-22-ylium chloride
• IUPAC Traditional name: 2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-chromahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-22-ylium chloride
• Synonyms: meso-Tetraphenylporphyrine Chromium(III) chloride Complex; Salicylate ionophore I; meso-四苯基卟啉氯化铬(III)络合物; 水杨酸盐离子载体 I

Database IDs

• CAS Number: 28110-70-5
• MDL Number: MFCD00269817
• PubChem SID: 24882141; 162250575
• PubChem CID: 71312318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2872116
• LogD (pH = 7.4): 0.86884624
• Log P: 6.895
• Molar Refractivity: 198.8574 cm^3
• Polarizability: 78.06197 Å^3
• Polar Surface Area: 33.92 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™
• Empirical Formula (Hill Notation): C44H28ClCrN4

DETAILS

Sigma Aldrich - 61429

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Determination of salicylate in pharmazeutical and physiological probes without concentration or pretretment1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH