2,7,12,17-tetrakis(pentafluorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase ID: 149534
• Molecular Formular: C44H10F20N4
• Molecular Mass: 974.545064
• Monoisotopic Mass: 974.05861074
• SMILES: c1c2[nH]c(c1)/C(=C/1\N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C\2/c2c(c(c(c(c2F)F)F)F)F)/C=C4)/c2c(c(c(c(c2F)F)F)F)F)/cc3)/c2c(c(c(c(c2F)F)F)F)F)C=C1)/c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(/C/2=C/3\C=CC(=N3)/C(=c\3/cc/c(=C(/C4=N/C(=C(\c5[nH]c2cc5)/c2c(F)c(F)c(c(c2F)F)F)/C=C4)\c2c(F)c(F)c(c(c2F)F)F)/[nH]3)/c2c(F)c(F)c(c(c2F)F)F)c(c(c1F)F)F
• InChI: InChI=1S/C44H10F20N4/c45-25-21(26(46)34(54)41(61)33(25)53)17-9-1-2-10(65-9)18(22-27(47)35(55)42(62)36(56)28(22)48)12-5-6-14(67-12)20(24-31(51)39(59)44(64)40(60)32(24)52)16-8-7-15(68-16)19(13-4-3-11(17)66-13)23-29(49)37(57)43(63)38(58)30(23)50/h1-8,65,68H/b17-9+,17-11+,18-10+,18-12+,19-13+,19-15+,20-14+,20-16+
• InChIKey: VJEVAXUMNMFKDT-OTHQCIQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(pentafluorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• IUPAC Traditional name: 2,7,12,17-tetrakis(pentafluorophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• Synonyms: 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin; 5,10,15,20-Tetrakis(pentafluorophenyl)porphyrin; Iron(III) ionophore IV; 5,10,15,20-四(五氟苯基)卟啉; 5,10,15,20-四(五氟苯基)卟啉; 铁(III) 离子载体 IV

Database IDs

• CAS Number: 25440-14-6
• MDL Number: MFCD00010032
• Beilstein Number: 604408
• PubChem SID: 162243699; 24855249
• PubChem CID: 3671775

CALCULATED PROPERTIES

• Acid pKa: 13.139841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 14.059639
• LogD (pH = 7.4): 14.074823
• Log P: 14.07502
• Molar Refractivity: 197.3294 cm^3
• Polarizability: 78.837456 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 416 nm; λmax 507 nm (2nd)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC); ≥90.0% (HPLC)
• Grade: Selectophore™; technical
• Quality: function tested
• Empirical Formula (Hill Notation): C44H10F20N4

DETAILS

Sigma Aldrich - 252921

Packaging
1 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 52945

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - 87637

Other Notes
Electron-deficient porphyrin; preparation of metal complexes in DMF under argon1