2,7,12,17-tetrakis(pentafluorophenyl)-21,23,24,25-tetraaza-22-palladahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase ID: 140339
• Molecular Formular: C44H18F20N4Pd
• Molecular Mass: 1089.028584
• Monoisotopic Mass: 1088.024697
• SMILES: c1c2n3c(c1)C(C1NC(C(c4n(c(C(C5NC(C2c2c(c(c(c(c2F)F)F)F)F)C=C5)c2c(c(c(c(c2F)F)F)F)F)cc4)[Pd]3)c2c(c(c(c(c2F)F)F)F)F)C=C1)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(C2C3C=CC(N3)C(c3c(F)c(F)c(c(c3F)F)F)c3n4[Pd]n5c2ccc5C(C2C=CC(C(c4cc3)c3c(F)c(F)c(c(c3F)F)F)N2)c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C44H18F20N4.Pd/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;/h1-10,15-20,65,68H;/q-2;+2
• InChIKey: LSPKJXDHUVZOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(pentafluorophenyl)-21,23,24,25-tetraaza-22-palladahexacyclo[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-hexaene
• IUPAC Traditional name: 2,7,12,17-tetrakis(pentafluorophenyl)-21,23,24,25-tetraaza-22-palladahexacyclo[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-hexaene
• Synonyms: Pd(II) meso-tetra(pentafluorophenyl)porphine; 5,10,15,20-Tetrakis(pentafluorophenyl)-21H,23H-porphine palladium(II); 内消旋-四(五氟苯基)卟吩钯(II); 5,10,15,20-四(五氟苯基)-21H,23H-卟吩钯(II)

Database IDs

• CAS Number: 72076-09-6
• MDL Number: MFCD01320999
• PubChem SID: 162234583
• PubChem CID: 71310398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2143939
• LogD (pH = 7.4): 5.9377174
• Log P: 10.135
• Molar Refractivity: 203.1854 cm^3
• Polarizability: 75.70208 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)
• Absorption Wavelength: λmax 400 nm in acetone

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C44H8F20N4Pd

DETAILS

Sigma Aldrich - 673587

Packaging
100 mg in glass bottle