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

C55H44N10O6 — CID 157359840

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

tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 157359840) has the molecular formula C55H44N10O6 and a molecular weight of 941.02 g/mol. Its IUPAC name is tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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: tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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: 157359840
• Molecular Formula: C55H44N10O6
• Molecular Weight: 941.02 g/mol
• Exact Mass: 940.34
• IUPAC Name: tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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: C.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](=O)[O-])c3)nc21.O=[N+]([O-])c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1
• InChI: InChI=1S/C34H23N5O2.C20H17N5O4.CH4/c40-39(41)32-22-24(18-21-36-32)30-17-16-28-29-23-35-20-19-31(29)38(33(28)37-30)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-20(2,3)29-19(26)24-16-7-8-21-11-14(16)13-4-5-15(23-18(13)24)12-6-9-22-17(10-12)25(27)28;/h1-23H;4-11H,1-3H3;1H4
• InChIKey: BIMVIQHIVZMHHW-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 199.78 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.02
LogP ≤ 5	12.37
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-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 157359840) is tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 C.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](=O)[O-])c3)nc21.O=[N+]([O-])c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.

What is the InChIKey of tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 BIMVIQHIVZMHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O2.C20H17N5O4.CH4/c40-39(41)32-22-24(18-21-36-32)30-17-16-28-29-23-35-20-19-31(29)38(33(28)37-30)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-20(2,3)29-19(26)24-16-7-8-21-11-14(16)13-4-5-15(23-18(13)24)12-6-9-22-17(10-12)25(27)28;/h1-23H;4-11H,1-3H3;1H4.

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

tert-butyl 11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 941.02 g/mol, XLogP of 12.37, 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-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;methane;11-(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 157359840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).