9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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

C38H29N5O — CID 176784098

About 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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 176784098) has the molecular formula C38H29N5O and a molecular weight of 571.68 g/mol. Its IUPAC name is 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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: 176784098
• Molecular Formula: C38H29N5O
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.24
• IUPAC Name: 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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: Cc1cc(C)c(-c2cnc3c4cc(Oc5cccc(-n6ccc(-c7ccccc7)n6)c5)ccc4c4cccnc4n23)c(C)c1
• InChI: InChI=1S/C38H29N5O/c1-24-19-25(2)36(26(3)20-24)35-23-40-38-33-22-30(14-15-31(33)32-13-8-17-39-37(32)43(35)38)44-29-12-7-11-28(21-29)42-18-16-34(41-42)27-9-5-4-6-10-27/h4-23H,1-3H3
• InChIKey: BFPQEAOVHZSNBR-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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 176784098) is 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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 Cc1cc(C)c(-c2cnc3c4cc(Oc5cccc(-n6ccc(-c7ccccc7)n6)c5)ccc4c4cccnc4n23)c(C)c1.

What is the InChIKey of 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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 BFPQEAOVHZSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N5O/c1-24-19-25(2)36(26(3)20-24)35-23-40-38-33-22-30(14-15-31(33)32-13-8-17-39-37(32)43(35)38)44-29-12-7-11-28(21-29)42-18-16-34(41-42)27-9-5-4-6-10-27/h4-23H,1-3H3.

What are the key properties of 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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 571.68 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(3-phenylpyrazol-1-yl)phenoxy]-3-(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 176784098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).