(1Z,12Z,17Z)-22,22-dichloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-phosphahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ium chloride

• ChemBase ID: 157320
• Molecular Formular: C44H28Cl3N4P
• Molecular Mass: 750.052681
• Monoisotopic Mass: 748.11171659
• SMILES: c1ccc(cc1)C1=C2N=C(C(=c3n4c(=C(C5=NC(=C(c6n(c1cc6)[P+]4(Cl)Cl)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2.[Cl-]
• Canonical SMILES: Cl[P+]1(Cl)n2c3ccc2C(=C2C=CC(=N2)C(=c2n1c(=C(C1=NC(=C3c3ccccc3)C=C1)c1ccccc1)cc2)c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C44H28Cl2N4P.ClH/c45-51(46)49-37-25-26-38(49)43(31-17-9-3-10-18-31)35-23-24-36(48-35)44(32-19-11-4-12-20-32)40-28-27-39(50(40)51)42(30-15-7-2-8-16-30)34-22-21-33(47-34)41(37)29-13-5-1-6-14-29;/h1-28H;1H/q+1;/p-1/b41-33-,41-37-,42-34-,42-39+,43-35-,43-38-,44-36-,44-40+
• InChIKey: XSEKVURIGRVPIT-DPNUWWBTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,12Z,17Z)-22,22-dichloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-phosphahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ium chloride
• IUPAC Traditional name: (1Z,12Z,17Z)-22,22-dichloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-phosphahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-22-ium chloride
• Synonyms: Dichloro-tetraphenylporphyrinato-phosphorus(V)-chloride; Perchlorate ionophore I; 二氯-四苯基卟啉-磷(V)-氯化物; 高氯酸盐离子载体 I

Database IDs

• CAS Number: 84896-72-0
• MDL Number: MFCD06798162
• PubChem SID: 162251457; 24845854
• PubChem CID: 11007154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.85019
• LogD (pH = 7.4): 10.850756
• Log P: 10.850763
• Molar Refractivity: 212.0106 cm^3
• Polarizability: 91.36543 Å^3
• Polar Surface Area: 35.64 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
• abs.: λmax/ 676 mm
• Empirical Formula (Hill Notation): C44H28Cl3N4P

DETAILS

Sigma Aldrich - 05539

Analysis Note
may contain ~1 mol dichloromethane
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Determination of perchlorate in water and human urine1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH