9,18,27,36-tetraphenyl-37,39,40,41-tetraaza-38-palladadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

• ChemBase ID: 153089
• Molecular Formular: C60H42N4Pd
• Molecular Mass: 925.42228
• Monoisotopic Mass: 924.24443336
• SMILES: c1ccc(cc1)C1c2[nH]c(C(c3n4c(C(c5[nH]c(C(c6n(c1c1c6cccc1)[Pd]4)c1ccccc1)c1c5cccc1)c1ccccc1)c1c3cccc1)c1ccccc1)c1c2cccc1
• Canonical SMILES: c1ccc(cc1)C1c2c3ccccc3c3n2[Pd]n2c(C(c4[nH]c1c1ccccc41)c1ccccc1)c1c(c2C(c2ccccc2)c2[nH]c(C3c3ccccc3)c3ccccc23)cccc1
• InChI: InChI=1S/C60H42N4.Pd/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56;/h1-36,49-52,61,64H;/q-2;+2
• InChIKey: FTOBUJQRWKAHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36-tetraphenyl-37,39,40,41-tetraaza-38-palladadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• IUPAC Traditional name: 9,18,27,36-tetraphenyl-37,39,40,41-tetraaza-38-palladadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• Synonyms: meso-Tetraphenyl-tetrabenzoporphine Palladium Complex

Database IDs

• CAS Number: 119654-64-7
• MDL Number: MFCD03095471
• PubChem SID: 162247229; 24887040
• PubChem CID: 71311581

CALCULATED PROPERTIES

• Acid pKa: 14.823387
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 11.566
• LogD (pH = 7.4): 11.566
• Log P: 11.566
• Molar Refractivity: 263.1294 cm^3
• Polarizability: 108.410515 Å^3
• Polar Surface Area: 41.44 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C60H36N4Pd

DETAILS

Sigma Aldrich - 76724

Application
Phosphorescent probe for oxygen measurements in very low concentration1