2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene

C13H13N3 — CID 70474514

IUPAC2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene
SMILESC1=CC2=C3C(C1)CCNC3C=C1C=NN=C12
InChIInChI=1S/C13H13N3/c1-2-8-4-5-14-11-6-9-7-15-16-13(9)10(3-1)12(8)11/h1,3,6-8,11,14H,2,4-5H2
InChIKeyHBRSDJPBWPDXOW-UHFFFAOYSA-N
MW211.27 g/mol
LogP1.60
Rot. Bonds

About 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene

2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene (PubChem CID 70474514) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene.

Molecular Properties

Compound Name2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene
PubChem CID70474514
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene
SMILESC1=CC2=C3C(C1)CCNC3C=C1C=NN=C12
InChIInChI=1S/C13H13N3/c1-2-8-4-5-14-11-6-9-7-15-16-13(9)10(3-1)12(8)11/h1,3,6-8,11,14H,2,4-5H2
InChIKeyHBRSDJPBWPDXOW-UHFFFAOYSA-N
XLogP1.60
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene?
The IUPAC name of 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene (CID 70474514) is 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene.
What is the SMILES notation for 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene?
The canonical SMILES for 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene is C1=CC2=C3C(C1)CCNC3C=C1C=NN=C12.
What is the InChIKey of 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene?
The InChIKey is HBRSDJPBWPDXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-8-4-5-14-11-6-9-7-15-16-13(9)10(3-1)12(8)11/h1,3,6-8,11,14H,2,4-5H2.
What are the key properties of 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene?
2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene has a molecular weight of 211.27 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,12-triazatetracyclo[7.6.1.05,16.010,14]hexadeca-7,9(16),10,12,14-pentaene is sourced from PubChem (CID 70474514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).