tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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

C54H40N10O6 — CID 159819058

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

tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 159819058) has the molecular formula C54H40N10O6 and a molecular weight of 924.98 g/mol. Its IUPAC name is tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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: tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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: 159819058
• Molecular Formula: C54H40N10O6
• Molecular Weight: 924.98 g/mol
• Exact Mass: 924.31
• IUPAC Name: tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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: CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cccnc3[N+](=O)[O-])nc21.O=[N+]([O-])c1ncccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1
• InChI: InChI=1S/C34H23N5O2.C20H17N5O4/c40-39(41)32-28(17-10-21-36-32)30-19-18-27-29-23-35-22-20-31(29)38(33(27)37-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;1-20(2,3)29-19(26)24-16-8-10-21-11-14(16)12-6-7-15(23-18(12)24)13-5-4-9-22-17(13)25(27)28/h1-23H;4-11H,1-3H3
• InChIKey: NLZMCDVEHXDKOV-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 199.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.98
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 159819058) is tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cccnc3[N+](=O)[O-])nc21.O=[N+]([O-])c1ncccc1-c1ccc2c3cnccc3n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2n1.

What is the InChIKey of tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 NLZMCDVEHXDKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O2.C20H17N5O4/c40-39(41)32-28(17-10-21-36-32)30-19-18-27-29-23-35-22-20-31(29)38(33(27)37-30)34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26;1-20(2,3)29-19(26)24-16-8-10-21-11-14(16)12-6-7-15(23-18(12)24)13-5-4-9-22-17(13)25(27)28/h1-23H;4-11H,1-3H3.

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

tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 924.98 g/mol, XLogP of 11.73, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;11-(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 159819058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).