1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene

C13H11N3 — CID 118198796

IUPAC1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
SMILESc1ccc2c(c1)CC1Cc3nccnc3N21
InChIInChI=1S/C13H11N3/c1-2-4-12-9(3-1)7-10-8-11-13(16(10)12)15-6-5-14-11/h1-6,10H,7-8H2
InChIKeyYBULSIZXZVJNPF-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.10
Rot. Bonds

About 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene

1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene (PubChem CID 118198796) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene.

Molecular Properties

Compound Name1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
PubChem CID118198796
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
SMILESc1ccc2c(c1)CC1Cc3nccnc3N21
InChIInChI=1S/C13H11N3/c1-2-4-12-9(3-1)7-10-8-11-13(16(10)12)15-6-5-14-11/h1-6,10H,7-8H2
InChIKeyYBULSIZXZVJNPF-UHFFFAOYSA-N
XLogP2.10
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The IUPAC name of 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene (CID 118198796) is 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene.
What is the SMILES notation for 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The canonical SMILES for 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene is c1ccc2c(c1)CC1Cc3nccnc3N21.
What is the InChIKey of 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The InChIKey is YBULSIZXZVJNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-2-4-12-9(3-1)7-10-8-11-13(16(10)12)15-6-5-14-11/h1-6,10H,7-8H2.
What are the key properties of 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene has a molecular weight of 209.25 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene is sourced from PubChem (CID 118198796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).