3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene

C15H11N3 — CID 143047190

IUPAC3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene
SMILESC1=c2c(c3cccnc3c3ccccc23)=CNN1
InChIInChI=1S/C15H11N3/c1-2-5-11-10(4-1)13-8-17-18-9-14(13)12-6-3-7-16-15(11)12/h1-9,17-18H
InChIKeyVBHFXHLPRCIYNI-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.97
Rot. Bonds

About 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene

3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene (PubChem CID 143047190) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene.

Molecular Properties

Compound Name3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene
PubChem CID143047190
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene
SMILESC1=c2c(c3cccnc3c3ccccc23)=CNN1
InChIInChI=1S/C15H11N3/c1-2-5-11-10(4-1)13-8-17-18-9-14(13)12-6-3-7-16-15(11)12/h1-9,17-18H
InChIKeyVBHFXHLPRCIYNI-UHFFFAOYSA-N
XLogP0.97
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174218515
6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
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Frequently Asked Questions

What is the IUPAC name of 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene?
The IUPAC name of 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene (CID 143047190) is 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene.
What is the SMILES notation for 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene?
The canonical SMILES for 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene is C1=c2c(c3cccnc3c3ccccc23)=CNN1.
What is the InChIKey of 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene?
The InChIKey is VBHFXHLPRCIYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c1-2-5-11-10(4-1)13-8-17-18-9-14(13)12-6-3-7-16-15(11)12/h1-9,17-18H.
What are the key properties of 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene?
3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene has a molecular weight of 233.27 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,11-triazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8,12,14,16-octaene is sourced from PubChem (CID 143047190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).