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

IUPAC11,25-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
SMILESCCCc1c(CCC)c2nc3nc(nc4[nH]c(nc5nc(nc1[nH]2)-c1ccc([N+](=O)[O-])cc1-5)c(CCC)c4CCC)-c1ccc([N+](=O)[O-])cc1-3
InChIInChI=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)
InChIKeyJUBZSUIXXXQBQZ-UHFFFAOYSA-N
MW672.75 g/mol
LogP8.19
Rot. Bonds10

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 Name11,25-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 CID135066444
Molecular FormulaC36H36N10O4
Molecular Weight672.75 g/mol
Exact Mass672.29
IUPAC Name11,25-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
SMILESCCCc1c(CCC)c2nc3nc(nc4[nH]c(nc5nc(nc1[nH]2)-c1ccc([N+](=O)[O-])cc1-5)c(CCC)c4CCC)-c1ccc([N+](=O)[O-])cc1-3
InChIInChI=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)
InChIKeyJUBZSUIXXXQBQZ-UHFFFAOYSA-N
XLogP8.19
TPSA195.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).