11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene

C₃₆H₃₆N₁₀O₄ — CID 135066444

About 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene

11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene (PubChem CID 135066444) has the molecular formula C₃₆H₃₆N₁₀O₄ and a molecular weight of 672.75 g/mol. Its IUPAC name is 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene.

Molecular Properties

• Compound Name: 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene
• PubChem CID: 135066444
• Molecular Formula: C₃₆H₃₆N₁₀O₄
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.29
• IUPAC Name: 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene
• SMILES: CCCc1c(CCC)c2nc3nc(nc4[nH]c(nc5nc(nc1[nH]2)-c1ccc([N+](=O)[O-])cc1-5)c(CCC)c4CCC)-c1ccc([N+](=O)[O-])cc1-3
• InChI: InChI=1S/C36H36N10O4/c1-5-9-21-23(11-7-3)31-37-29(21)39-33-25-15-13-19(45(47)48)17-27(25)36(43-33)42-32-24(12-8-4)22(10-6-2)30(38-32)40-34-26-16-14-20(46(49)50)18-28(26)35(41-31)44-34/h13-18H,5-12H2,1-4H3,(H2,37,38,39,40,41,42,43,44)
• InChIKey: JUBZSUIXXXQBQZ-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 195.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene?

The IUPAC name of 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene (CID 135066444) is 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene.

What is the SMILES notation for 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene?

The canonical SMILES for 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene is CCCc1c(CCC)c2nc3nc(nc4[nH]c(nc5nc(nc1[nH]2)-c1ccc([N+](=O)[O-])cc1-5)c(CCC)c4CCC)-c1ccc([N+](=O)[O-])cc1-3.

What is the InChIKey of 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene?

The InChIKey is JUBZSUIXXXQBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N10O4/c1-5-9-21-23(11-7-3)31-37-29(21)39-33-25-15-13-19(45(47)48)17-27(25)36(43-33)42-32-24(12-8-4)22(10-6-2)30(38-32)40-34-26-16-14-20(46(49)50)18-28(26)35(41-31)44-34/h13-18H,5-12H2,1-4H3,(H2,37,38,39,40,41,42,43,44).

What are the key properties of 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene?

11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene has a molecular weight of 672.75 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene is sourced from PubChem (CID 135066444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135066444 — identifiers, structure, computed properties (public domain)

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