3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile

C19H3N11 — CID 163593865

IUPAC3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile
SMILESN#CC1=Nc2c(c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc23)CC1C#N
InChIInChI=1S/C19H3N11/c20-2-8-1-9-15(26-10(8)3-21)17-19(30-14(7-25)13(6-24)29-17)18-16(9)27-11(4-22)12(5-23)28-18/h8H,1H2
InChIKeyGRTSIWIYIKJIKD-UHFFFAOYSA-N
MW385.31 g/mol
LogP1.35
Rot. Bonds

About 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile

3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile (PubChem CID 163593865) has the molecular formula C19H3N11 and a molecular weight of 385.31 g/mol. Its IUPAC name is 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile.

Molecular Properties

Compound Name3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile
PubChem CID163593865
Molecular FormulaC19H3N11
Molecular Weight385.31 g/mol
Exact Mass385.06
IUPAC Name3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile
SMILESN#CC1=Nc2c(c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc23)CC1C#N
InChIInChI=1S/C19H3N11/c20-2-8-1-9-15(26-10(8)3-21)17-19(30-14(7-25)13(6-24)29-17)18-16(9)27-11(4-22)12(5-23)28-18/h8H,1H2
InChIKeyGRTSIWIYIKJIKD-UHFFFAOYSA-N
XLogP1.35
TPSA206.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile with MolForge

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Related Compounds

11,16,17-triisocyano-5-methyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,8,10,12,15,17-octaene-4,10-dicarbonitrile
CID 87199494
17-prop-1-ynyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
CID 144979746
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
4,6,15,17-tetrafluoro-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-10,11-dicarbonitrile
CID 70451314
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
CID 70451310
16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile
CID 71131770
17-methanimidoyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16-pentacarbonitrile
CID 89198907
3,4,9,10,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene-5,6,11,12,16,17-hexacarbonitrile
CID 70451312
pyrazino[2,3-f][4,7]phenanthroline-2,3-dicarbonitrile
CID 624748
16,17-diisocyano-3,5,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,6,10,11-tetracarbonitrile
CID 153470848

Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile?
The IUPAC name of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile (CID 163593865) is 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile.
What is the SMILES notation for 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile?
The canonical SMILES for 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile is N#CC1=Nc2c(c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc23)CC1C#N.
What is the InChIKey of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile?
The InChIKey is GRTSIWIYIKJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H3N11/c20-2-8-1-9-15(26-10(8)3-21)17-19(30-14(7-25)13(6-24)29-17)18-16(9)27-11(4-22)12(5-23)28-18/h8H,1H2.
What are the key properties of 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile?
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile has a molecular weight of 385.31 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15-octaene-4,5,10,11,16,17-hexacarbonitrile is sourced from PubChem (CID 163593865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).