5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C52H58N16 — CID 135975789

About 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135975789) has the molecular formula C52H58N16 and a molecular weight of 907.15 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 135975789
• Molecular Formula: C52H58N16
• Molecular Weight: 907.15 g/mol
• Exact Mass: 906.50
• IUPAC Name: 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CN1CCN(c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(N6CCN(C)CC6)c52)-c2cccc(N5CCN(C)CC5)c2-4)c2cccc(N4CCN(C)CC4)c32)CC1
• InChI: InChI=1S/C52H58N16/c1-61-17-25-65(26-18-61)37-13-5-9-33-41(37)49-53-45(33)58-50-43-35(11-7-15-39(43)67-29-21-63(3)22-30-67)47(55-50)60-52-44-36(12-8-16-40(44)68-31-23-64(4)24-32-68)48(56-52)59-51-42-34(46(54-51)57-49)10-6-14-38(42)66-27-19-62(2)20-28-66/h5-16H,17-32H2,1-4H3,(H2,53,54,55,56,57,58,59,60)
• InChIKey: PAROKTYXQUFABJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 134.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.15
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135975789) is 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CN1CCN(c2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cccc(N6CCN(C)CC6)c52)-c2cccc(N5CCN(C)CC5)c2-4)c2cccc(N4CCN(C)CC4)c32)CC1.

What is the InChIKey of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is PAROKTYXQUFABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N16/c1-61-17-25-65(26-18-61)37-13-5-9-33-41(37)49-53-45(33)58-50-43-35(11-7-15-39(43)67-29-21-63(3)22-30-67)47(55-50)60-52-44-36(12-8-16-40(44)68-31-23-64(4)24-32-68)48(56-52)59-51-42-34(46(54-51)57-49)10-6-14-38(42)66-27-19-62(2)20-28-66/h5-16H,17-32H2,1-4H3,(H2,53,54,55,56,57,58,59,60).

What are the key properties of 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 907.15 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23,32-tetrakis(4-methylpiperazin-1-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135975789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).