1,1',1'',12,12',12''-hexaaza-15-ferra-15,15',15''-spiroter[tetracyclo[10.2.1.05,14.08,13]pentadecan]-2,2',2'',4,4',4'',6,6',6'',8,8',8'',10,10',10'',13,13',13''-octadecaene-15,15-bis(ylium); bis(hexafluoro-λ5-phosphanuide)

• ChemBase ID: 136832
• Molecular Formular: C36H24F12FeN6P2
• Molecular Mass: 886.3893204
• Monoisotopic Mass: 886.0695442
• SMILES: c1cc2cccn3c2c2n([Fe+2]453(n3c6c(ccc3)ccc3cccn4c63)n3c4c(ccc3)ccc3cccn5c43)cccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• Canonical SMILES: c1cc2ccc3c4c2n(c1)[Fe+2]12(n4ccc3)(n3cccc4c3c3n2cccc3cc4)n2cccc3c2c2n1cccc2cc3.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/3C12H8N2.2F6P.Fe/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-7(2,3,4,5)6;/h3*1-8H;;;/q3*-2;2*-1;+8
• InChIKey: UIJJYXMLXDXSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1',1'',12,12',12''-hexaaza-15-ferra-15,15',15''-spiroter[tetracyclo[10.2.1.0^5,^1^4.0^8,^1^3]pentadecan]-2,2',2'',4,4',4'',6,6',6'',8,8',8'',10,10',10'',13,13',13''-octadecaene-15,15-bis(ylium); bis(hexafluoro-λ^5-phosphanuide)
• IUPAC Traditional name: 1,1',1'',12,12',12''-hexaaza-15-ferra-15,15',15''-spiroter[tetracyclo[10.2.1.0^5,^1^4.0^8,^1^3]pentadecan]-2,2',2'',4,4',4'',6,6',6'',8,8',8'',10,10',10'',13,13',13''-octadecaene-15,15-bis(ylium) dihexafluorophosphate
• Synonyms: Tris(1,10-phenanthroline)iron(II) hexafluorophosphate; 三(1,10-菲咯啉)六氟磷酸铁(II)

Database IDs

• CAS Number: 17112-07-1
• MDL Number: MFCD00192564
• PubChem SID: 162231100
• PubChem CID: 71309994

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.585717
• LogD (pH = 7.4): 4.979485
• Log P: 5.1382
• Molar Refractivity: 184.8306 cm^3
• Polarizability: 65.2074 Å^3
• Polar Surface Area: 19.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

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

• Empirical Formula (Hill Notation): C36H24F12FeN6P2