3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione

C34H23N3O2 — CID 139244474

About 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione

3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione (PubChem CID 139244474) has the molecular formula C34H23N3O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione.

Molecular Properties

• Compound Name: 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione
• PubChem CID: 139244474
• Molecular Formula: C34H23N3O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione
• SMILES: O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2c2c1c(-c1ccccc1)c1ccccc1c2-c1ccccc1
• InChI: InChI=1S/C34H23N3O2/c38-33-35(24-16-8-3-9-17-24)34(39)37-28-21-20-27(36(33)37)31-29(22-12-4-1-5-13-22)25-18-10-11-19-26(25)30(32(28)31)23-14-6-2-7-15-23/h1-21,27-28H
• InChIKey: PGWAOFVBIWWXQR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 48.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione?

The IUPAC name of 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione (CID 139244474) is 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione.

What is the SMILES notation for 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione?

The canonical SMILES for 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione is O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2c2c1c(-c1ccccc1)c1ccccc1c2-c1ccccc1.

What is the InChIKey of 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione?

The InChIKey is PGWAOFVBIWWXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O2/c38-33-35(24-16-8-3-9-17-24)34(39)37-28-21-20-27(36(33)37)31-29(22-12-4-1-5-13-22)25-18-10-11-19-26(25)30(32(28)31)23-14-6-2-7-15-23/h1-21,27-28H.

What are the key properties of 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione?

3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione has a molecular weight of 505.58 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,15-triphenyl-13,15,17-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-2,4,6,8,10,18-hexaene-14,16-dione is sourced from PubChem (CID 139244474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).