13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene

C22H26N2O6 — CID 10669471

IUPAC13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCOc1c2cc([N+](=O)[O-])cc1CC([N+](=O)[O-])c1cc(C(C)(C)C)cc(c1OC)CC2
InChIInChI=1S/C22H26N2O6/c1-22(2,3)16-8-13-6-7-14-9-17(23(25)26)10-15(20(14)29-4)11-19(24(27)28)18(12-16)21(13)30-5/h8-10,12,19H,6-7,11H2,1-5H3
InChIKeyPYUITVOFRPHEQH-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.57
Rot. Bonds4

About 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene

13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (PubChem CID 10669471) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.

Molecular Properties

Compound Name13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
PubChem CID10669471
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCOc1c2cc([N+](=O)[O-])cc1CC([N+](=O)[O-])c1cc(C(C)(C)C)cc(c1OC)CC2
InChIInChI=1S/C22H26N2O6/c1-22(2,3)16-8-13-6-7-14-9-17(23(25)26)10-15(20(14)29-4)11-19(24(27)28)18(12-16)21(13)30-5/h8-10,12,19H,6-7,11H2,1-5H3
InChIKeyPYUITVOFRPHEQH-UHFFFAOYSA-N
XLogP4.57
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The IUPAC name of 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (CID 10669471) is 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.
What is the SMILES notation for 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The canonical SMILES for 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is COc1c2cc([N+](=O)[O-])cc1CC([N+](=O)[O-])c1cc(C(C)(C)C)cc(c1OC)CC2.
What is the InChIKey of 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The InChIKey is PYUITVOFRPHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,3)16-8-13-6-7-14-9-17(23(25)26)10-15(20(14)29-4)11-19(24(27)28)18(12-16)21(13)30-5/h8-10,12,19H,6-7,11H2,1-5H3.
What are the key properties of 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene has a molecular weight of 414.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-15,16-dimethoxy-2,6-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is sourced from PubChem (CID 10669471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).