11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene

C17H13N3 — CID 15289661

IUPAC11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene
SMILESc1ccc(-c2cn3c4cccc5c4n(c3n2)CC5)cc1
InChIInChI=1S/C17H13N3/c1-2-5-12(6-3-1)14-11-20-15-8-4-7-13-9-10-19(16(13)15)17(20)18-14/h1-8,11H,9-10H2
InChIKeyJIOBXAVTTYOUCQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.51
Rot. Bonds1

About 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene

11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene (PubChem CID 15289661) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene.

Molecular Properties

Compound Name11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene
PubChem CID15289661
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene
SMILESc1ccc(-c2cn3c4cccc5c4n(c3n2)CC5)cc1
InChIInChI=1S/C17H13N3/c1-2-5-12(6-3-1)14-11-20-15-8-4-7-13-9-10-19(16(13)15)17(20)18-14/h1-8,11H,9-10H2
InChIKeyJIOBXAVTTYOUCQ-UHFFFAOYSA-N
XLogP3.51
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
The IUPAC name of 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene (CID 15289661) is 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene.
What is the SMILES notation for 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
The canonical SMILES for 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene is c1ccc(-c2cn3c4cccc5c4n(c3n2)CC5)cc1.
What is the InChIKey of 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
The InChIKey is JIOBXAVTTYOUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-2-5-12(6-3-1)14-11-20-15-8-4-7-13-9-10-19(16(13)15)17(20)18-14/h1-8,11H,9-10H2.
What are the key properties of 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene?
11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene has a molecular weight of 259.31 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-1,9,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-4(14),5,7,10,12-pentaene is sourced from PubChem (CID 15289661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).