9-methoxy-3,4-bis(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-octaene

C33H31N3O — CID 163931065

About 9-methoxy-3,4-bis(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-octaene

9-methoxy-3,4-bis(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-octaene (PubChem CID 163931065) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is 9-methoxy-3,4-bis(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-octaene.

Molecular Properties

• Compound Name: 9-methoxy-3,4-bis(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-octaene
• PubChem CID: 163931065
• Molecular Formula: C33H31N3O
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.25
• IUPAC Name: 9-methoxy-3,4-bis(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-octaene
• SMILES: COc1ccc2c3cccnc3n3c(-c4c(C)cc(C)cc4C)c(-c4c(C)cc(C)cc4C)nc3c2c1
• InChI: InChI=1S/C33H31N3O/c1-18-13-20(3)28(21(4)14-18)30-31(29-22(5)15-19(2)16-23(29)6)36-32-26(9-8-12-34-32)25-11-10-24(37-7)17-27(25)33(36)35-30/h8-17H,1-7H3
• InChIKey: ZGZSFFYJNFLWSW-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 39.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3,4-bis(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-octaene?

The IUPAC name of 9-methoxy-3,4-bis(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-octaene (CID 163931065) is 9-methoxy-3,4-bis(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-octaene.

What is the SMILES notation for 9-methoxy-3,4-bis(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-octaene?

The canonical SMILES for 9-methoxy-3,4-bis(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-octaene is COc1ccc2c3cccnc3n3c(-c4c(C)cc(C)cc4C)c(-c4c(C)cc(C)cc4C)nc3c2c1.

What is the InChIKey of 9-methoxy-3,4-bis(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-octaene?

The InChIKey is ZGZSFFYJNFLWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O/c1-18-13-20(3)28(21(4)14-18)30-31(29-22(5)15-19(2)16-23(29)6)36-32-26(9-8-12-34-32)25-11-10-24(37-7)17-27(25)33(36)35-30/h8-17H,1-7H3.

What are the key properties of 9-methoxy-3,4-bis(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-octaene?

9-methoxy-3,4-bis(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-octaene has a molecular weight of 485.63 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-3,4-bis(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-octaene is sourced from PubChem (CID 163931065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).