5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

C80H90N8O8 — CID 177405543

About 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (PubChem CID 177405543) has the molecular formula C80H90N8O8 and a molecular weight of 1291.65 g/mol. Its IUPAC name is 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• PubChem CID: 177405543
• Molecular Formula: C80H90N8O8
• Molecular Weight: 1291.65 g/mol
• Exact Mass: 1290.69
• IUPAC Name: 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• SMILES: CC(C)(C)Oc1c2c(c(OC(C)(C)C)c3ccccc13)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OC(C)(C)C)c5ccccc5c(OC(C)(C)C)c41)-c1c-3c(OC(C)(C)C)c3ccccc3c1OC(C)(C)C)c1c(OC(C)(C)C)c3ccccc3c(OC(C)(C)C)c21
• InChI: InChI=1S/C80H90N8O8/c1-73(2,3)89-57-41-33-25-26-34-42(41)58(90-74(4,5)6)50-49(57)65-81-66(50)86-68-53-54(62(94-78(16,17)18)46-38-30-29-37-45(46)61(53)93-77(13,14)15)70(83-68)88-72-56-55(63(95-79(19,20)21)47-39-31-32-40-48(47)64(56)96-80(22,23)24)71(84-72)87-69-52-51(67(82-69)85-65)59(91-75(7,8)9)43-35-27-28-36-44(43)60(52)92-76(10,11)12/h25-40H,1-24H3,(H2,81,82,83,84,85,86,87,88)
• InChIKey: NBKAJEVGWBLJRJ-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.65
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

The IUPAC name of 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene (CID 177405543) is 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene.

What is the SMILES notation for 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

The canonical SMILES for 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is CC(C)(C)Oc1c2c(c(OC(C)(C)C)c3ccccc13)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(OC(C)(C)C)c5ccccc5c(OC(C)(C)C)c41)-c1c-3c(OC(C)(C)C)c3ccccc3c1OC(C)(C)C)c1c(OC(C)(C)C)c3ccccc3c(OC(C)(C)C)c21.

What is the InChIKey of 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

The InChIKey is NBKAJEVGWBLJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H90N8O8/c1-73(2,3)89-57-41-33-25-26-34-42(41)58(90-74(4,5)6)50-49(57)65-81-66(50)86-68-53-54(62(94-78(16,17)18)46-38-30-29-37-45(46)61(53)93-77(13,14)15)70(83-68)88-72-56-55(63(95-79(19,20)21)47-39-31-32-40-48(47)64(56)96-80(22,23)24)71(84-72)87-69-52-51(67(82-69)85-65)59(91-75(7,8)9)43-35-27-28-36-44(43)60(52)92-76(10,11)12/h25-40H,1-24H3,(H2,81,82,83,84,85,86,87,88).

What are the key properties of 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene?

5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene has a molecular weight of 1291.65 g/mol, XLogP of 20.90, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12,18,25,31,38,44,51-octakis[(2-methylpropan-2-yl)oxy]-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene is sourced from PubChem (CID 177405543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).