8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile

C21H4N10 — CID 167179391

IUPAC8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile
SMILESCc1c(C#N)c(C#N)nc2c3nc(C#N)c(C#N)nc3c3cc(C#N)c(C#N)nc3c12
InChIInChI=1S/C21H4N10/c1-9-12(4-23)14(6-25)29-20-17(9)18-11(2-10(3-22)13(5-24)28-18)19-21(20)31-16(8-27)15(7-26)30-19/h2H,1H3
InChIKeyADVABKHZQISWLX-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.26
Rot. Bonds

About 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile

8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile (PubChem CID 167179391) has the molecular formula C21H4N10 and a molecular weight of 396.33 g/mol. Its IUPAC name is 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile.

Molecular Properties

Compound Name8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile
PubChem CID167179391
Molecular FormulaC21H4N10
Molecular Weight396.33 g/mol
Exact Mass396.06
IUPAC Name8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile
SMILESCc1c(C#N)c(C#N)nc2c3nc(C#N)c(C#N)nc3c3cc(C#N)c(C#N)nc3c12
InChIInChI=1S/C21H4N10/c1-9-12(4-23)14(6-25)29-20-17(9)18-11(2-10(3-22)13(5-24)28-18)19-21(20)31-16(8-27)15(7-26)30-19/h2H,1H3
InChIKeyADVABKHZQISWLX-UHFFFAOYSA-N
XLogP2.26
TPSA194.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile?
The IUPAC name of 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile (CID 167179391) is 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile.
What is the SMILES notation for 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile?
The canonical SMILES for 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile is Cc1c(C#N)c(C#N)nc2c3nc(C#N)c(C#N)nc3c3cc(C#N)c(C#N)nc3c12.
What is the InChIKey of 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile?
The InChIKey is ADVABKHZQISWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H4N10/c1-9-12(4-23)14(6-25)29-20-17(9)18-11(2-10(3-22)13(5-24)28-18)19-21(20)31-16(8-27)15(7-26)30-19/h2H,1H3.
What are the key properties of 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile?
8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile has a molecular weight of 396.33 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylpyrazino[2,3-f][1,7]phenanthroline-2,3,6,7,10,11-hexacarbonitrile is sourced from PubChem (CID 167179391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).