11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile

C20H12N6 — CID 136801219

IUPAC11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile
SMILES[H]/N=C1\N=C2Nc3ccccc3C3=CC(c4ccncc4)=NC(=C1C#N)C32
InChIInChI=1S/C20H12N6/c21-10-14-18-17-13(9-16(24-18)11-5-7-23-8-6-11)12-3-1-2-4-15(12)25-20(17)26-19(14)22/h1-9,17H,(H2,22,25,26)
InChIKeyYAYFHUBWTMWMGK-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.18
Rot. Bonds1

About 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile

11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile (PubChem CID 136801219) has the molecular formula C20H12N6 and a molecular weight of 336.36 g/mol. Its IUPAC name is 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile.

Molecular Properties

Compound Name11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile
PubChem CID136801219
Molecular FormulaC20H12N6
Molecular Weight336.36 g/mol
Exact Mass336.11
IUPAC Name11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile
SMILES[H]/N=C1\N=C2Nc3ccccc3C3=CC(c4ccncc4)=NC(=C1C#N)C32
InChIInChI=1S/C20H12N6/c21-10-14-18-17-13(9-16(24-18)11-5-7-23-8-6-11)12-3-1-2-4-15(12)25-20(17)26-19(14)22/h1-9,17H,(H2,22,25,26)
InChIKeyYAYFHUBWTMWMGK-UHFFFAOYSA-N
XLogP3.18
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile?
The IUPAC name of 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile (CID 136801219) is 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile.
What is the SMILES notation for 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile?
The canonical SMILES for 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile is [H]/N=C1\N=C2Nc3ccccc3C3=CC(c4ccncc4)=NC(=C1C#N)C32.
What is the InChIKey of 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile?
The InChIKey is YAYFHUBWTMWMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6/c21-10-14-18-17-13(9-16(24-18)11-5-7-23-8-6-11)12-3-1-2-4-15(12)25-20(17)26-19(14)22/h1-9,17H,(H2,22,25,26).
What are the key properties of 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile?
11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile has a molecular weight of 336.36 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-imino-15-pyridin-4-yl-8,10,14-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,12,14-heptaene-12-carbonitrile is sourced from PubChem (CID 136801219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).