5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile

C17H8N10 — CID 70856637

IUPAC5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile
SMILESCc1nc2c3nc(C)c(C#N)nc3c3nc(C#N)c(N)nc3c2nc1C#N
InChIInChI=1S/C17H8N10/c1-6-8(3-18)24-13-11(22-6)12-14(25-9(4-19)7(2)23-12)16-15(13)26-10(5-20)17(21)27-16/h1-2H3,(H2,21,27)
InChIKeyQCQUULUSAPMASF-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.33
Rot. Bonds

About 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile

5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile (PubChem CID 70856637) has the molecular formula C17H8N10 and a molecular weight of 352.32 g/mol. Its IUPAC name is 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile.

Molecular Properties

Compound Name5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile
PubChem CID70856637
Molecular FormulaC17H8N10
Molecular Weight352.32 g/mol
Exact Mass352.09
IUPAC Name5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile
SMILESCc1nc2c3nc(C)c(C#N)nc3c3nc(C#N)c(N)nc3c2nc1C#N
InChIInChI=1S/C17H8N10/c1-6-8(3-18)24-13-11(22-6)12-14(25-9(4-19)7(2)23-12)16-15(13)26-10(5-20)17(21)27-16/h1-2H3,(H2,21,27)
InChIKeyQCQUULUSAPMASF-UHFFFAOYSA-N
XLogP1.33
TPSA174.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile 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 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile?
The IUPAC name of 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile (CID 70856637) is 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile.
What is the SMILES notation for 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile?
The canonical SMILES for 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile is Cc1nc2c3nc(C)c(C#N)nc3c3nc(C#N)c(N)nc3c2nc1C#N.
What is the InChIKey of 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile?
The InChIKey is QCQUULUSAPMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N10/c1-6-8(3-18)24-13-11(22-6)12-14(25-9(4-19)7(2)23-12)16-15(13)26-10(5-20)17(21)27-16/h1-2H3,(H2,21,27).
What are the key properties of 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile?
5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile has a molecular weight of 352.32 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11,16-dimethyl-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-4,10,17-tricarbonitrile is sourced from PubChem (CID 70856637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).