5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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

C56H66N8O4 — CID 135446169

About 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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 135446169) has the molecular formula C56H66N8O4 and a molecular weight of 915.20 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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: 135446169
• Molecular Formula: C56H66N8O4
• Molecular Weight: 915.20 g/mol
• Exact Mass: 914.52
• IUPAC Name: 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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: CC(C)CC(C)Oc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(OC(C)CC(C)C)c41)-c1cccc(OC(C)CC(C)C)c1-3)c1cccc(OC(C)CC(C)C)c21
• InChI: InChI=1S/C56H66N8O4/c1-29(2)25-33(9)65-41-21-13-17-37-45(41)53-57-49(37)62-54-47-39(19-15-23-43(47)67-35(11)27-31(5)6)51(59-54)64-56-48-40(20-16-24-44(48)68-36(12)28-32(7)8)52(60-56)63-55-46-38(50(58-55)61-53)18-14-22-42(46)66-34(10)26-30(3)4/h13-24,29-36H,25-28H2,1-12H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: MIRSVIMDYKKUFQ-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 145.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.20
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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 135446169) is 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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 CC(C)CC(C)Oc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(OC(C)CC(C)C)c41)-c1cccc(OC(C)CC(C)C)c1-3)c1cccc(OC(C)CC(C)C)c21.

What is the InChIKey of 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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 MIRSVIMDYKKUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66N8O4/c1-29(2)25-33(9)65-41-21-13-17-37-45(41)53-57-49(37)62-54-47-39(19-15-23-43(47)67-35(11)27-31(5)6)51(59-54)64-56-48-40(20-16-24-44(48)68-36(12)28-32(7)8)52(60-56)63-55-46-38(50(58-55)61-53)18-14-22-42(46)66-34(10)26-30(3)4/h13-24,29-36H,25-28H2,1-12H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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-methylpentan-2-yloxy)-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 915.20 g/mol, XLogP of 14.12, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23,32-tetrakis(4-methylpentan-2-yloxy)-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 135446169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).