9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene

C32H20N8O6 — CID 11114739

IUPAC9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene
SMILESCc1ccc2cc1ncc1ccc([N+](=O)[O-])cc1c1nnc(o1)c1cc([N+](=O)[O-])ccc1cnc1cc(ccc1C)c1nnc2o1
InChIInChI=1S/C32H20N8O6/c1-17-3-5-19-11-27(17)33-15-21-7-9-23(39(41)42)13-25(21)31-37-38-32(46-31)26-14-24(40(43)44)10-8-22(26)16-34-28-12-20(6-4-18(28)2)30-36-35-29(19)45-30/h3-16H,1-2H3/b33-15+,34-16+
InChIKeyPYZLPYMUABMBOE-KXJQYHRCSA-N
MW612.56 g/mol
LogP7.41
Rot. Bonds2

About 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene

9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene (PubChem CID 11114739) has the molecular formula C32H20N8O6 and a molecular weight of 612.56 g/mol. Its IUPAC name is 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene.

Molecular Properties

Compound Name9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene
PubChem CID11114739
Molecular FormulaC32H20N8O6
Molecular Weight612.56 g/mol
Exact Mass612.15
IUPAC Name9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene
SMILESCc1ccc2cc1ncc1ccc([N+](=O)[O-])cc1c1nnc(o1)c1cc([N+](=O)[O-])ccc1cnc1cc(ccc1C)c1nnc2o1
InChIInChI=1S/C32H20N8O6/c1-17-3-5-19-11-27(17)33-15-21-7-9-23(39(41)42)13-25(21)31-37-38-32(46-31)26-14-24(40(43)44)10-8-22(26)16-34-28-12-20(6-4-18(28)2)30-36-35-29(19)45-30/h3-16H,1-2H3/b33-15+,34-16+
InChIKeyPYZLPYMUABMBOE-KXJQYHRCSA-N
XLogP7.41
TPSA189.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene?
The IUPAC name of 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene (CID 11114739) is 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene.
What is the SMILES notation for 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene?
The canonical SMILES for 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene is Cc1ccc2cc1ncc1ccc([N+](=O)[O-])cc1c1nnc(o1)c1cc([N+](=O)[O-])ccc1cnc1cc(ccc1C)c1nnc2o1.
What is the InChIKey of 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene?
The InChIKey is PYZLPYMUABMBOE-KXJQYHRCSA-N. The full InChI is InChI=1S/C32H20N8O6/c1-17-3-5-19-11-27(17)33-15-21-7-9-23(39(41)42)13-25(21)31-37-38-32(46-31)26-14-24(40(43)44)10-8-22(26)16-34-28-12-20(6-4-18(28)2)30-36-35-29(19)45-30/h3-16H,1-2H3/b33-15+,34-16+.
What are the key properties of 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene?
9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene has a molecular weight of 612.56 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,32-dimethyl-16,25-dinitro-36,38-dioxa-3,4,11,20,21,30-hexazaheptacyclo[29.3.1.12,5.16,10.119,22.013,18.023,28]octatriaconta-1(35),2,4,6(37),7,9,11,13(18),14,16,19,21,23(28),24,26,29,31,33-octadecaene is sourced from PubChem (CID 11114739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).