3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

C54H52N6O — CID 118444669

About 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 118444669) has the molecular formula C54H52N6O and a molecular weight of 801.05 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• PubChem CID: 118444669
• Molecular Formula: C54H52N6O
• Molecular Weight: 801.05 g/mol
• Exact Mass: 800.42
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• SMILES: Cc1cccc2c1c1ncc(Oc3cnc4c(c3)c3ncc(-c5c(C(C)C)cccc5C(C)C)n3c3cccc(C)c43)cc1c1ncc(-c3c(C(C)C)cccc3C(C)C)n21
• InChI: InChI=1S/C54H52N6O/c1-29(2)37-17-13-18-38(30(3)4)49(37)45-27-57-53-41-23-35(25-55-51(41)47-33(9)15-11-21-43(47)59(45)53)61-36-24-42-52(56-26-36)48-34(10)16-12-22-44(48)60-46(28-58-54(42)60)50-39(31(5)6)19-14-20-40(50)32(7)8/h11-32H,1-10H3
• InChIKey: SMPMXSFZWKUOGX-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 69.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.05
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 118444669) is 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is Cc1cccc2c1c1ncc(Oc3cnc4c(c3)c3ncc(-c5c(C(C)C)cccc5C(C)C)n3c3cccc(C)c43)cc1c1ncc(-c3c(C(C)C)cccc3C(C)C)n21.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The InChIKey is SMPMXSFZWKUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N6O/c1-29(2)37-17-13-18-38(30(3)4)49(37)45-27-57-53-41-23-35(25-55-51(41)47-33(9)15-11-21-43(47)59(45)53)61-36-24-42-52(56-26-36)48-34(10)16-12-22-44(48)60-46(28-58-54(42)60)50-39(31(5)6)19-14-20-40(50)32(7)8/h11-32H,1-10H3.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 801.05 g/mol, XLogP of 14.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-9-[[3-[2,6-di(propan-2-yl)phenyl]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-9-yl]oxy]-14-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 118444669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).