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

C34H22FN5O2 — CID 155792262

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

11-(3-fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155792262) has the molecular formula C34H22FN5O2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 11-(3-fluoro-2-nitro-4-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-(3-fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 155792262
• Molecular Formula: C34H22FN5O2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.18
• IUPAC Name: 11-(3-fluoro-2-nitro-4-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-])c1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1F
• InChI: InChI=1S/C34H22FN5O2/c35-31-27(18-21-37-33(31)40(41)42)29-17-16-26-28-22-36-20-19-30(28)39(32(26)38-29)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-22H
• InChIKey: RGOCBAYVKQYHOE-UHFFFAOYSA-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-(3-fluoro-2-nitro-4-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-(3-fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155792262) is 11-(3-fluoro-2-nitro-4-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-(3-fluoro-2-nitro-4-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-(3-fluoro-2-nitro-4-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-])c1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1F.

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

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

11-(3-fluoro-2-nitro-4-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-(3-fluoro-2-nitro-4-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 155792262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).