15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene

C17H20N2 — CID 11837592

IUPAC15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene
SMILESC1=CC2CCC1C1C3N=NC(C21)C1C2C=CC(C2)C31
InChIInChI=1S/C17H20N2/c1-2-9-4-3-8(1)12-13(9)17-15-11-6-5-10(7-11)14(15)16(12)18-19-17/h1-2,5-6,8-17H,3-4,7H2
InChIKeyJYYHXKDYHIIMMO-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.47
Rot. Bonds

About 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene

15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene (PubChem CID 11837592) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene.

Molecular Properties

Compound Name15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene
PubChem CID11837592
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene
SMILESC1=CC2CCC1C1C3N=NC(C21)C1C2C=CC(C2)C31
InChIInChI=1S/C17H20N2/c1-2-9-4-3-8(1)12-13(9)17-15-11-6-5-10(7-11)14(15)16(12)18-19-17/h1-2,5-6,8-17H,3-4,7H2
InChIKeyJYYHXKDYHIIMMO-UHFFFAOYSA-N
XLogP3.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene?
The IUPAC name of 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene (CID 11837592) is 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene.
What is the SMILES notation for 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene?
The canonical SMILES for 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene is C1=CC2CCC1C1C3N=NC(C21)C1C2C=CC(C2)C31.
What is the InChIKey of 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene?
The InChIKey is JYYHXKDYHIIMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-2-9-4-3-8(1)12-13(9)17-15-11-6-5-10(7-11)14(15)16(12)18-19-17/h1-2,5-6,8-17H,3-4,7H2.
What are the key properties of 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene?
15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene has a molecular weight of 252.36 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-diazahexacyclo[6.6.2.23,6.110,13.02,7.09,14]nonadeca-4,11,15-triene is sourced from PubChem (CID 11837592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).