10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H16N6 — CID 753586

IUPAC10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1
InChIInChI=1S/C20H16N6/c1-14-7-9-16(10-8-14)18-23-20-17-11-22-25(12-15-5-3-2-4-6-15)19(17)21-13-26(20)24-18/h2-11,13H,12H2,1H3
InChIKeyYUPXLKOAZNDBPV-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.50
Rot. Bonds3

About 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 753586) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID753586
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1
InChIInChI=1S/C20H16N6/c1-14-7-9-16(10-8-14)18-23-20-17-11-22-25(12-15-5-3-2-4-6-15)19(17)21-13-26(20)24-18/h2-11,13H,12H2,1H3
InChIKeyYUPXLKOAZNDBPV-UHFFFAOYSA-N
XLogP3.50
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene 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 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 753586) is 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1.
What is the InChIKey of 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YUPXLKOAZNDBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6/c1-14-7-9-16(10-8-14)18-23-20-17-11-22-25(12-15-5-3-2-4-6-15)19(17)21-13-26(20)24-18/h2-11,13H,12H2,1H3.
What are the key properties of 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 340.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 753586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).