3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene

C36H32N4O14 — CID 10865524

IUPAC3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
SMILESO=[N+]([O-])c1cc2c3c(c1)Cc1cc([N+](=O)[O-])cc4c1OCCOCCOc1c(cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCOCCO3)C2)C4
InChIInChI=1S/C36H32N4O14/c41-37(42)29-13-21-9-22-14-30(38(43)44)19-27-12-28-20-32(40(47)48)16-24-10-23-15-31(39(45)46)18-26(35(23)53-7-3-50-4-8-54-36(24)28)11-25(17-29)33(21)51-5-1-49-2-6-52-34(22)27/h13-20H,1-12H2
InChIKeyDIAIHHFMUCACHN-UHFFFAOYSA-N
MW744.67 g/mol
LogP5.57
Rot. Bonds4

About 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene

3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene (PubChem CID 10865524) has the molecular formula C36H32N4O14 and a molecular weight of 744.67 g/mol. Its IUPAC name is 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene.

Molecular Properties

Compound Name3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
PubChem CID10865524
Molecular FormulaC36H32N4O14
Molecular Weight744.67 g/mol
Exact Mass744.19
IUPAC Name3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene
SMILESO=[N+]([O-])c1cc2c3c(c1)Cc1cc([N+](=O)[O-])cc4c1OCCOCCOc1c(cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCOCCO3)C2)C4
InChIInChI=1S/C36H32N4O14/c41-37(42)29-13-21-9-22-14-30(38(43)44)19-27-12-28-20-32(40(47)48)16-24-10-23-15-31(39(45)46)18-26(35(23)53-7-3-50-4-8-54-36(24)28)11-25(17-29)33(21)51-5-1-49-2-6-52-34(22)27/h13-20H,1-12H2
InChIKeyDIAIHHFMUCACHN-UHFFFAOYSA-N
XLogP5.57
TPSA227.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
The IUPAC name of 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene (CID 10865524) is 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene.
What is the SMILES notation for 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
The canonical SMILES for 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene is O=[N+]([O-])c1cc2c3c(c1)Cc1cc([N+](=O)[O-])cc4c1OCCOCCOc1c(cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCOCCO3)C2)C4.
What is the InChIKey of 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
The InChIKey is DIAIHHFMUCACHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O14/c41-37(42)29-13-21-9-22-14-30(38(43)44)19-27-12-28-20-32(40(47)48)16-24-10-23-15-31(39(45)46)18-26(35(23)53-7-3-50-4-8-54-36(24)28)11-25(17-29)33(21)51-5-1-49-2-6-52-34(22)27/h13-20H,1-12H2.
What are the key properties of 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene?
3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene has a molecular weight of 744.67 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,23,29-tetranitro-13,16,19,33,36,39-hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene is sourced from PubChem (CID 10865524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).