12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile

C25H16N8 — CID 23906047

IUPAC12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
SMILESCCc1nc2c(c3nc(C#N)c(C#N)nc3n2-c2cccc(C)c2)c2nc3ccccc3n12
InChIInChI=1S/C25H16N8/c1-3-20-31-24-21(23-29-16-9-4-5-10-19(16)33(20)23)22-25(30-18(13-27)17(12-26)28-22)32(24)15-8-6-7-14(2)11-15/h4-11H,3H2,1-2H3
InChIKeyJOHGFGSDCWPIJL-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.38
Rot. Bonds2

About 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile

12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile (PubChem CID 23906047) has the molecular formula C25H16N8 and a molecular weight of 428.46 g/mol. Its IUPAC name is 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
PubChem CID23906047
Molecular FormulaC25H16N8
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
SMILESCCc1nc2c(c3nc(C#N)c(C#N)nc3n2-c2cccc(C)c2)c2nc3ccccc3n12
InChIInChI=1S/C25H16N8/c1-3-20-31-24-21(23-29-16-9-4-5-10-19(16)33(20)23)22-25(30-18(13-27)17(12-26)28-22)32(24)15-8-6-7-14(2)11-15/h4-11H,3H2,1-2H3
InChIKeyJOHGFGSDCWPIJL-UHFFFAOYSA-N
XLogP4.38
TPSA108.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The IUPAC name of 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile (CID 23906047) is 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile.
What is the SMILES notation for 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The canonical SMILES for 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile is CCc1nc2c(c3nc(C#N)c(C#N)nc3n2-c2cccc(C)c2)c2nc3ccccc3n12.
What is the InChIKey of 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
The InChIKey is JOHGFGSDCWPIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N8/c1-3-20-31-24-21(23-29-16-9-4-5-10-19(16)33(20)23)22-25(30-18(13-27)17(12-26)28-22)32(24)15-8-6-7-14(2)11-15/h4-11H,3H2,1-2H3.
What are the key properties of 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile?
12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile has a molecular weight of 428.46 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile is sourced from PubChem (CID 23906047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).