2,7,12,17-tetrakis(pyridin-3-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: 185215
• Molecular Formular: C40H26N8
• Molecular Mass: 618.68804
• Monoisotopic Mass: 618.22804287
• SMILES: C\1/2=C(\c3[nH]c(/C(=C/4\N=C(/C(=c/5\[nH]/c(=C(\C(=N1)C=C2)/c1cnccc1)/cc5)/c1cnccc1)C=C4)/c1cnccc1)cc3)/c1cnccc1
• Canonical SMILES: c1ccc(cn1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1cccnc1)/C=C3)\c1cccnc1)/[nH]2)/c1cccnc1
• InChI: InChI=1S/C40H26N8/c1-5-25(21-41-17-1)37-29-9-11-31(45-29)38(26-6-2-18-42-22-26)33-13-15-35(47-33)40(28-8-4-20-44-24-28)36-16-14-34(48-36)39(27-7-3-19-43-23-27)32-12-10-30(37)46-32/h1-24,45,48H/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-
• InChIKey: GZKPUYJFADMBGO-KHQKEXQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(pyridin-3-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-3-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

Database IDs

• PubChem SID: 164241125
• PubChem CID: 142499

CALCULATED PROPERTIES

• Acid pKa: 13.92024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.1116495
• LogD (pH = 7.4): 6.347035
• Log P: 6.350291
• Molar Refractivity: 184.3738 cm^3
• Polarizability: 81.82061 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds