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

C18N12 — CID 70451312

IUPAC3,4,9,10,15,18-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
SMILESN#Cc1nc2c3nnc(C#N)c(C#N)c3c3nnc(C#N)c(C#N)c3c2nc1C#N
InChIInChI=1S/C18N12/c19-1-7-9(3-21)27-29-15-13(7)16-18(26-12(6-24)11(5-23)25-16)17-14(15)8(2-20)10(4-22)28-30-17
InChIKeyHNZMXBKPYKQGMN-UHFFFAOYSA-N
MW384.28 g/mol
LogP0.75
Rot. Bonds

About 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

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 (PubChem CID 70451312) has the molecular formula C18N12 and a molecular weight of 384.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,9,10,15,18-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
PubChem CID70451312
Molecular FormulaC18N12
Molecular Weight384.28 g/mol
Exact Mass384.04
IUPAC Name3,4,9,10,15,18-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
SMILESN#Cc1nc2c3nnc(C#N)c(C#N)c3c3nnc(C#N)c(C#N)c3c2nc1C#N
InChIInChI=1S/C18N12/c19-1-7-9(3-21)27-29-15-13(7)16-18(26-12(6-24)11(5-23)25-16)17-14(15)8(2-20)10(4-22)28-30-17
InChIKeyHNZMXBKPYKQGMN-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 3,4,9,10,15,18-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nc2c3nnc(C#N)c(C#N)c3c3nnc(C#N)c(C#N)c3c2nc1C#N.
What is the InChIKey of 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?
The InChIKey is HNZMXBKPYKQGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18N12/c19-1-7-9(3-21)27-29-15-13(7)16-18(26-12(6-24)11(5-23)25-16)17-14(15)8(2-20)10(4-22)28-30-17.
What are the key properties of 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?
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 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 3,4,9,10,15,18-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 is sourced from PubChem (CID 70451312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).