12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene

C17H13N — CID 69134422

IUPAC12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene
SMILESC1=CC2=CN=C3C=CC=CC34C=CC=CC24C=C1
InChIInChI=1S/C17H13N/c1-3-9-16-10-5-6-12-17(16)11-4-2-8-15(17)18-13-14(16)7-1/h1-13H
InChIKeyHWHDDKSEEJTFKW-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.68
Rot. Bonds

About 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene

12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene (PubChem CID 69134422) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene.

Molecular Properties

Compound Name12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene
PubChem CID69134422
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene
SMILESC1=CC2=CN=C3C=CC=CC34C=CC=CC24C=C1
InChIInChI=1S/C17H13N/c1-3-9-16-10-5-6-12-17(16)11-4-2-8-15(17)18-13-14(16)7-1/h1-13H
InChIKeyHWHDDKSEEJTFKW-UHFFFAOYSA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene?
The IUPAC name of 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene (CID 69134422) is 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene.
What is the SMILES notation for 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene?
The canonical SMILES for 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene is C1=CC2=CN=C3C=CC=CC34C=CC=CC24C=C1.
What is the InChIKey of 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene?
The InChIKey is HWHDDKSEEJTFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N/c1-3-9-16-10-5-6-12-17(16)11-4-2-8-15(17)18-13-14(16)7-1/h1-13H.
What are the key properties of 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene?
12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene has a molecular weight of 231.30 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene is sourced from PubChem (CID 69134422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).