2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

C12H7N5 — CID 140949970

IUPAC2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESc1cnc2c(c1)c1ncncc1c1nccn21
InChIInChI=1S/C12H7N5/c1-2-8-10-9(6-13-7-16-10)12-15-4-5-17(12)11(8)14-3-1/h1-7H
InChIKeyFHVPXWJBOXVYTD-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.83
Rot. Bonds

About 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene

2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (PubChem CID 140949970) has the molecular formula C12H7N5 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
PubChem CID140949970
Molecular FormulaC12H7N5
Molecular Weight221.22 g/mol
Exact Mass221.07
IUPAC Name2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
SMILESc1cnc2c(c1)c1ncncc1c1nccn21
InChIInChI=1S/C12H7N5/c1-2-8-10-9(6-13-7-16-10)12-15-4-5-17(12)11(8)14-3-1/h1-7H
InChIKeyFHVPXWJBOXVYTD-UHFFFAOYSA-N
XLogP1.83
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,8,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 140948494
3,6,8,16-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140948921
5-pyrimidin-5-ylimidazo[1,2-f]phenanthridine
CID 58163128
benzo[f][1,7]phenanthroline;bis(benzo[f][1,8]phenanthroline);benzo[f][1,9]phenanthroline;benzo[f][3,8]phenanthroline;ethane;phenanthro[9,10-b]pyrazine;phenanthro[9,10-d]pyrimidine
CID 159905884
19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene
CID 140949539
21,31-dioxa-3,6,12-triazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19,22,24,26,28-tetradecaene
CID 163463385
16-methyl-3,6,8,16,18-pentazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-1(20),2,4,7(12),8,10,13,15(19),17-nonaene
CID 140951121
pyrido[3,2-h]quinazoline
CID 55297723
26,31-diphenyl-3,6,12,26,31-pentazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),4,6,8(13),9,11,15,18(30),19(27),20,22,24,28-tetradecaene
CID 163452056
21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene
CID 163606000
8-methyl-3,5,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,6,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;8-methyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,5,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;8-methyl-4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;8-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 159987095
2-methylpyrrolo[3,4-f][2,7]phenanthroline
CID 140950302

Frequently Asked Questions

What is the IUPAC name of 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The IUPAC name of 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene (CID 140949970) is 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is c1cnc2c(c1)c1ncncc1c1nccn21.
What is the InChIKey of 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
The InChIKey is FHVPXWJBOXVYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5/c1-2-8-10-9(6-13-7-16-10)12-15-4-5-17(12)11(8)14-3-1/h1-7H.
What are the key properties of 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene?
2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene has a molecular weight of 221.22 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,11,17-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 140949970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).