22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine

C64H90N30 — CID 11018712

About 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine

22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine (PubChem CID 11018712) has the molecular formula C64H90N30 and a molecular weight of 1279.63 g/mol. Its IUPAC name is 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine.

Molecular Properties

• Compound Name: 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine
• PubChem CID: 11018712
• Molecular Formula: C64H90N30
• Molecular Weight: 1279.63 g/mol
• Exact Mass: 1278.80
• IUPAC Name: 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine
• SMILES: CCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCC(C)C)nc(n1)N1CCN(CC1)c1nc(NC3CCCCC3)nc(n1)N1CCN(CC1)c1nc(Nc3ccccc3)nc(n1)N1CCN(CC1)c1nc(NCCc3ccccc3)nc(n1)N1CCN2CC1
• InChI: InChI=1S/C64H90N30/c1-4-5-15-23-65-50-70-55-80-56(71-50)86-29-31-89(32-30-86)59-74-52(67-45-46(2)3)75-60(82-59)90-35-39-92(40-36-90)62-77-54(69-49-20-13-8-14-21-49)79-64(84-62)94-43-41-93(42-44-94)63-78-53(68-48-18-11-7-12-19-48)76-61(83-63)91-37-33-88(34-38-91)58-73-51(66-24-22-47-16-9-6-10-17-47)72-57(81-58)87-27-25-85(55)26-28-87/h6-7,9-12,16-19,46,49H,4-5,8,13-15,20-45H2,1-3H3,(H,65,70,71,80)(H,66,72,73,81)(H,67,74,75,82)(H,68,76,78,83)(H,69,77,79,84)
• InChIKey: IFXFIQSTKKSWQZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 285.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine?

The IUPAC name of 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine (CID 11018712) is 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine.

What is the SMILES notation for 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine?

The canonical SMILES for 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine is CCCCCNc1nc2nc(n1)N1CCN(CC1)c1nc(NCC(C)C)nc(n1)N1CCN(CC1)c1nc(NC3CCCCC3)nc(n1)N1CCN(CC1)c1nc(Nc3ccccc3)nc(n1)N1CCN(CC1)c1nc(NCCc3ccccc3)nc(n1)N1CCN2CC1.

What is the InChIKey of 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine?

The InChIKey is IFXFIQSTKKSWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90N30/c1-4-5-15-23-65-50-70-55-80-56(71-50)86-29-31-89(32-30-86)59-74-52(67-45-46(2)3)75-60(82-59)90-35-39-92(40-36-90)62-77-54(69-49-20-13-8-14-21-49)79-64(84-62)94-43-41-93(42-44-94)63-78-53(68-48-18-11-7-12-19-48)76-61(83-63)91-37-33-88(34-38-91)58-73-51(66-24-22-47-16-9-6-10-17-47)72-57(81-58)87-27-25-85(55)26-28-87/h6-7,9-12,16-19,46,49H,4-5,8,13-15,20-45H2,1-3H3,(H,65,70,71,80)(H,66,72,73,81)(H,67,74,75,82)(H,68,76,78,83)(H,69,77,79,84).

What are the key properties of 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine?

22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine has a molecular weight of 1279.63 g/mol, XLogP of 5.37, 16 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 22-N-cyclohexyl-13-N-(2-methylpropyl)-4-N-pentyl-31-N-phenyl-40-N-(2-phenylethyl)-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34,37,39,41,43,48,51,54,57,60-pentacosazaundecacyclo[41.2.2.27,10.216,19.225,28.234,37.12,6.111,15.120,24.129,33.138,42]hexaconta-2(60),3,5,11(57),12,14,20(54),21,23,29,31,33(51),38,40,42(48)-pentadecaene-4,13,22,31,40-pentamine is sourced from PubChem (CID 11018712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).