(1Z,6Z,12Z,17Z)-2,7,12,17-tetrakis(pyridin-4-yl)-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

• ChemBase ID: 189025
• Molecular Formular: C40H24CuN8
• Molecular Mass: 680.21816
• Monoisotopic Mass: 679.14199031
• SMILES: n12[Cu]n3c4C(=C5N=C(C(=c1ccc2=C(C1=NC(=C(c3cc4)c2ccncc2)C=C1)c1ccncc1)c1ccncc1)C=C5)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Cu]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccncc1)c1ccncc1)c1ccncc1
• InChI: InChI=1S/C40H24N8.Cu/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;/h1-24H;/q-2;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-
• InChIKey: YBDZAKHBFZGQBB-GFPSKMGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-2,7,12,17-tetrakis(pyridin-4-yl)-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• IUPAC Traditional name: (1Z,6Z,12Z,17Z)-2,7,12,17-tetrakis(pyridin-4-yl)-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

Database IDs

• PubChem SID: 164244935
• PubChem CID: 4354931

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.2929554
• LogD (pH = 7.4): 5.4053073
• Log P: 5.4068
• Molar Refractivity: 185.5952 cm^3
• Polarizability: 83.91942 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds