4,9,14,19-tetra-tert-butyl-2,7,12,17,21,22,23,24-octaazapentacyclo[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: 158703
• Molecular Formular: C32H42N8
• Molecular Mass: 538.72948
• Monoisotopic Mass: 538.35324338
• SMILES: CC(C)(C)c1c/c/2=N/C3=N/C(=N\c4c(cc(/N=C/5\N=C(/N=c/1\[nH]2)C=C5C(C)(C)C)[nH]4)C(C)(C)C)/C=C3C(C)(C)C
• Canonical SMILES: CC(C1=CC2=N/C/1=N\c1[nH]c(c(c1)C(C)(C)C)/N=C/1\N=C(/N=c/3\[nH]/c(=N\2)/c(c3)C(C)(C)C)C(=C1)C(C)(C)C)(C)C
• InChI: InChI=1S/C32H42N8/c1-29(2,3)17-13-21-33-25(17)37-22-14-18(30(4,5)6)27(34-22)39-24-16-20(32(10,11)12)28(36-24)40-23-15-19(31(7,8)9)26(35-23)38-21/h13-16H,1-12H3,(H2,33,34,35,36,37,38,39,40)
• InChIKey: DKCJDGYFHWIGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9,14,19-tetra-tert-butyl-2,7,12,17,21,22,23,24-octaazapentacyclo[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: 4,9,14,19-tetra-tert-butyl-2,7,12,17,21,22,23,24-octaazapentacyclo[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: 2,7,12,17-Tetra-tert-butyl-5,10,15,20-tetraaza-21H,23H-porphine

Database IDs

• CAS Number: 64987-70-8
• MDL Number: MFCD00209614
• PubChem SID: 162252839; 24866811
• PubChem CID: 3479588

CALCULATED PROPERTIES

• Acid pKa: 15.306193
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 8.711478
• LogD (pH = 7.4): 8.711481
• Log P: 8.711481
• Molar Refractivity: 164.5942 cm^3
• Polarizability: 61.039284 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182 °C (dec.)(lit.)
• Absorption Wavelength: λmax 621 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C32H42N8

DETAILS

Sigma Aldrich - 428361

Packaging
250 mg in glass bottle