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

C21H18N6 — CID 3897055

IUPAC10-(2,4-dimethylphenyl)-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(-c5ccc(C)cc5C)c4ncn3n2)cc1
InChIInChI=1S/C21H18N6/c1-13-4-7-16(8-5-13)19-24-21-17-11-23-27(20(17)22-12-26(21)25-19)18-9-6-14(2)10-15(18)3/h4-12H,1-3H3
InChIKeyWEVFXHPKTFCMSR-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.06
Rot. Bonds2

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

10-(2,4-dimethylphenyl)-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 3897055) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 10-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID3897055
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name10-(2,4-dimethylphenyl)-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(-c5ccc(C)cc5C)c4ncn3n2)cc1
InChIInChI=1S/C21H18N6/c1-13-4-7-16(8-5-13)19-24-21-17-11-23-27(20(17)22-12-26(21)25-19)18-9-6-14(2)10-15(18)3/h4-12H,1-3H3
InChIKeyWEVFXHPKTFCMSR-UHFFFAOYSA-N
XLogP4.06
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(2,4-dimethylphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 10-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 3897055) is 10-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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(-c5ccc(C)cc5C)c4ncn3n2)cc1.
What is the InChIKey of 10-(2,4-dimethylphenyl)-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 WEVFXHPKTFCMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-13-4-7-16(8-5-13)19-24-21-17-11-23-27(20(17)22-12-26(21)25-19)18-9-6-14(2)10-15(18)3/h4-12H,1-3H3.
What are the key properties of 10-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(2,4-dimethylphenyl)-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 354.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,4-dimethylphenyl)-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 3897055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).