5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene

C57H62N8O3 — CID 177389744

About 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene

5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene (PubChem CID 177389744) has the molecular formula C57H62N8O3 and a molecular weight of 907.18 g/mol. Its IUPAC name is 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene.

Molecular Properties

• Compound Name: 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene
• PubChem CID: 177389744
• Molecular Formula: C57H62N8O3
• Molecular Weight: 907.18 g/mol
• Exact Mass: 906.49
• IUPAC Name: 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene
• SMILES: CC(C)C(Oc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5ccccc5cc41)-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/C57H62N8O3/c1-28(2)47(29(3)4)66-41-23-15-20-36-44(41)55-60-50(36)58-53-39-26-34-18-13-14-19-35(34)27-40(39)54(59-53)65-57-46-38(22-17-25-43(46)68-49(32(9)10)33(11)12)52(64-57)63-56-45-37(51(61-55)62-56)21-16-24-42(45)67-48(30(5)6)31(7)8/h13-33,47-49H,1-12H3,(H2,58,59,60,61,62,63,64,65)
• InChIKey: RTRVWOYSOSUFHT-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 136.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.18
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene?

The IUPAC name of 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene (CID 177389744) is 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene.

What is the SMILES notation for 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene?

The canonical SMILES for 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene is CC(C)C(Oc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5ccccc5cc41)-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-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene?

The InChIKey is RTRVWOYSOSUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N8O3/c1-28(2)47(29(3)4)66-41-23-15-20-36-44(41)55-60-50(36)58-53-39-26-34-18-13-14-19-35(34)27-40(39)54(59-53)65-57-46-38(22-17-25-43(46)68-49(32(9)10)33(11)12)52(64-57)63-56-45-37(51(61-55)62-56)21-16-24-42(45)67-48(30(5)6)31(7)8/h13-33,47-49H,1-12H3,(H2,58,59,60,61,62,63,64,65).

What are the key properties of 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene?

5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene has a molecular weight of 907.18 g/mol, XLogP of 14.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23-tris(2,4-dimethylpentan-3-yloxy)-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1,3(44),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(42),29,31,33,35,37,39-henicosaene is sourced from PubChem (CID 177389744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).