11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C34H22FN5O2 — CID 158527847

About 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 158527847) has the molecular formula C34H22FN5O2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 158527847
• Molecular Formula: C34H22FN5O2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.18
• IUPAC Name: 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: O=[N+]([O-])c1ncc([19F])cc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
• InChI: InChI=1S/C34H22FN5O2/c35-26-20-28(32(37-21-26)40(41)42)30-17-16-27-29-22-36-19-18-31(29)39(33(27)38-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22H/i35+0
• InChIKey: PDZOTRLZRCMELV-NUIIOJJCSA-N
• XLogP: 7.53
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158527847) is 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is O=[N+]([O-])c1ncc([19F])cc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.

What is the InChIKey of 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is PDZOTRLZRCMELV-NUIIOJJCSA-N. The full InChI is InChI=1S/C34H22FN5O2/c35-26-20-28(32(37-21-26)40(41)42)30-17-16-27-29-22-36-19-18-31(29)39(33(27)38-30)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22H/i35+0.

What are the key properties of 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 551.58 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(5-(19F)fluoro-2-nitro-3-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158527847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).