2,7,12,17-tetrakis(pyridin-4-yl)-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: 148361
• Molecular Formular: C40H26N8
• Molecular Mass: 618.68804
• Monoisotopic Mass: 618.22804287
• SMILES: c1c2[nH]c(c1)/C(=C/1\N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C\2/c2ccncc2)/C=C4)/c2ccncc2)/cc3)/c2ccncc2)C=C1)/c1ccncc1
• Canonical SMILES: n1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccncc1)/C=C3)\c1ccncc1)/[nH]2)/c1ccncc1
• InChI: InChI=1S/C40H26N8/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25/h1-24,45,48H/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-
• InChIKey: DNZSHSJERXNJGX-XXDGMDECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(pyridin-4-yl)-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(pyridin-4-yl)-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-Tetra(4-pyridyl)porphyrin; 5,10,15,20-Tetra(4-pyridyl)-21H,23H-porphine; 5,10,15,20-四(4-吡啶基)卟啉; 5,10,15,20-四(4-吡啶基)-21H,23H-卟吩

Database IDs

• CAS Number: 16834-13-2
• EC Number: 240-858-5
• MDL Number: MFCD00009626
• Beilstein Number: 635257
• PubChem SID: 24855598; 162242537
• PubChem CID: 86073

CALCULATED PROPERTIES

• Acid pKa: 14.092878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.049808
• LogD (pH = 7.4): 6.346051
• Log P: 6.350291
• Molar Refractivity: 184.3738 cm^3
• Polarizability: 81.80939 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 412 nm

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: 97%
• Empirical Formula (Hill Notation): C40H26N8
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 257613

Packaging
1, 5 g in glass bottle