3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile

C18N12 — CID 70451316

IUPAC3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile
SMILESN#Cc1nnc2c(c1C#N)c1nnc(C#N)c(C#N)c1c1nnc(C#N)c(C#N)c21
InChIInChI=1S/C18N12/c19-1-7-10(4-22)25-28-16-13(7)17-15(8(2-20)11(5-23)26-29-17)18-14(16)9(3-21)12(6-24)27-30-18
InChIKeyRDZDAAYMKCTZCX-UHFFFAOYSA-N
MW384.28 g/mol
LogP0.75
Rot. Bonds

About 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile

3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile (PubChem CID 70451316) has the molecular formula C18N12 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile.

Molecular Properties

Compound Name3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile
PubChem CID70451316
Molecular FormulaC18N12
Molecular Weight384.28 g/mol
Exact Mass384.04
IUPAC Name3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile
SMILESN#Cc1nnc2c(c1C#N)c1nnc(C#N)c(C#N)c1c1nnc(C#N)c(C#N)c21
InChIInChI=1S/C18N12/c19-1-7-10(4-22)25-28-16-13(7)17-15(8(2-20)11(5-23)26-29-17)18-14(16)9(3-21)12(6-24)27-30-18
InChIKeyRDZDAAYMKCTZCX-UHFFFAOYSA-N
XLogP0.75
TPSA220.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile with MolForge

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Related Compounds

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
3,5-diaminopyrazine-2,6-dicarbonitrile
CID 19022925
1,2-thiazole-3,4,5-tricarbonitrile
CID 45121762
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
8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile
CID 167179391
5,7-dimethyl-2,1,3-benzothiadiazole-4-carbonitrile
CID 11321416
1,5-diaminopyrazole-3,4-dicarbonitrile
CID 55289853
6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
CID 166870582
phenanthro[9,10-e]tetrazine-5,6-dicarbonitrile
CID 54021569
3,6-diamino-[1,2]oxazolo[3,4-b]pyrazine-5-carbonitrile
CID 10241308
4-chloro-8-methoxycinnoline-3-carbonitrile
CID 83889131
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

Frequently Asked Questions

What is the IUPAC name of 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile?
The IUPAC name of 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile (CID 70451316) is 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile.
What is the SMILES notation for 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile?
The canonical SMILES for 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile is N#Cc1nnc2c(c1C#N)c1nnc(C#N)c(C#N)c1c1nnc(C#N)c(C#N)c21.
What is the InChIKey of 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile?
The InChIKey is RDZDAAYMKCTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18N12/c19-1-7-10(4-22)25-28-16-13(7)17-15(8(2-20)11(5-23)26-29-17)18-14(16)9(3-21)12(6-24)27-30-18.
What are the key properties of 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile?
3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile has a molecular weight of 384.28 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,9,10,15,16-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene-5,6,11,12,17,18-hexacarbonitrile is sourced from PubChem (CID 70451316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).