5,14,23,32-tetrakis(2,4-dimethylpentan-3-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

C60H74N8O4 — CID 135456232

About 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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(2,4-dimethylpentan-3-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 135456232) has the molecular formula C60H74N8O4 and a molecular weight of 971.30 g/mol. Its IUPAC name is 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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(2,4-dimethylpentan-3-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: 135456232
• Molecular Formula: C60H74N8O4
• Molecular Weight: 971.30 g/mol
• Exact Mass: 970.58
• IUPAC Name: 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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)C(Oc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(OC(C(C)C)C(C)C)c41)-c1cccc(OC(C(C)C)C(C)C)c1-3)c1cccc(OC(C(C)C)C(C)C)c21)C(C)C
• InChI: InChI=1S/C60H74N8O4/c1-29(2)49(30(3)4)69-41-25-17-21-37-45(41)57-61-53(37)66-58-47-39(23-19-27-43(47)71-51(33(9)10)34(11)12)55(63-58)68-60-48-40(24-20-28-44(48)72-52(35(13)14)36(15)16)56(64-60)67-59-46-38(54(62-59)65-57)22-18-26-42(46)70-50(31(5)6)32(7)8/h17-36,49-52H,1-16H3,(H2,61,62,63,64,65,66,67,68)
• InChIKey: MYOJTLLKPYUVHA-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 145.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.30
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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(2,4-dimethylpentan-3-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 135456232) is 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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(2,4-dimethylpentan-3-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(2,4-dimethylpentan-3-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)C(Oc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cccc(OC(C(C)C)C(C)C)c41)-c1cccc(OC(C(C)C)C(C)C)c1-3)c1cccc(OC(C(C)C)C(C)C)c21)C(C)C.

What is the InChIKey of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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 MYOJTLLKPYUVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N8O4/c1-29(2)49(30(3)4)69-41-25-17-21-37-45(41)57-61-53(37)66-58-47-39(23-19-27-43(47)71-51(33(9)10)34(11)12)55(63-58)68-60-48-40(24-20-28-44(48)72-52(35(13)14)36(15)16)56(64-60)67-59-46-38(54(62-59)65-57)22-18-26-42(46)70-50(31(5)6)32(7)8/h17-36,49-52H,1-16H3,(H2,61,62,63,64,65,66,67,68).

What are the key properties of 5,14,23,32-tetrakis(2,4-dimethylpentan-3-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(2,4-dimethylpentan-3-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 971.30 g/mol, XLogP of 15.11, 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(2,4-dimethylpentan-3-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 135456232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).