16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C46H36N6O — CID 154610914

About 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 154610914) has the molecular formula C46H36N6O and a molecular weight of 688.84 g/mol. Its IUPAC name is 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 154610914
• Molecular Formula: C46H36N6O
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.30
• IUPAC Name: 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c(c5)c5nccn5c5nc(-c7c(C)cc(C)cc7C)ccc65)cc4c4nccn4c3n2)c(C)c1
• InChI: InChI=1S/C46H36N6O/c1-25-19-27(3)41(28(4)20-25)39-13-11-35-33-9-7-31(23-37(33)43-47-15-17-51(43)45(35)49-39)53-32-8-10-34-36-12-14-40(42-29(5)21-26(2)22-30(42)6)50-46(36)52-18-16-48-44(52)38(34)24-32/h7-24H,1-6H3
• InChIKey: YUWPPFSYBBKLLM-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 69.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	11.36
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 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 154610914) is 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c(c5)c5nccn5c5nc(-c7c(C)cc(C)cc7C)ccc65)cc4c4nccn4c3n2)c(C)c1.

What is the InChIKey of 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is YUWPPFSYBBKLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N6O/c1-25-19-27(3)41(28(4)20-25)39-13-11-35-33-9-7-31(23-37(33)43-47-15-17-51(43)45(35)49-39)53-32-8-10-34-36-12-14-40(42-29(5)21-26(2)22-30(42)6)50-46(36)52-18-16-48-44(52)38(34)24-32/h7-24H,1-6H3.

What are the key properties of 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 688.84 g/mol, XLogP of 11.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,4,6-trimethylphenyl)-9-[[16-(2,4,6-trimethylphenyl)-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl]oxy]-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 154610914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).