4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

C26H28N4+2 — CID 137154952

IUPAC4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESCc1cc(C)c(-[n+]2cc3ccc4c[n+](-c5c(C)cc(C)cc5C)cn4n3c2)c(C)c1
InChIInChI=1S/C26H28N4/c1-17-9-19(3)25(20(4)10-17)27-13-23-7-8-24-14-28(16-30(24)29(23)15-27)26-21(5)11-18(2)12-22(26)6/h7-16H,1-6H3/q+2
InChIKeyZXSMWVHKAVYARI-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.60
Rot. Bonds2

About 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (PubChem CID 137154952) has the molecular formula C26H28N4+2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.

Molecular Properties

Compound Name4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
PubChem CID137154952
Molecular FormulaC26H28N4+2
Molecular Weight396.54 g/mol
Exact Mass396.23
IUPAC Name4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene
SMILESCc1cc(C)c(-[n+]2cc3ccc4c[n+](-c5c(C)cc(C)cc5C)cn4n3c2)c(C)c1
InChIInChI=1S/C26H28N4/c1-17-9-19(3)25(20(4)10-17)27-13-23-7-8-24-14-28(16-30(24)29(23)15-27)26-21(5)11-18(2)12-22(26)6/h7-16H,1-6H3/q+2
InChIKeyZXSMWVHKAVYARI-UHFFFAOYSA-N
XLogP4.60
TPSA16.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-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 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The IUPAC name of 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene (CID 137154952) is 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene.
What is the SMILES notation for 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The canonical SMILES for 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is Cc1cc(C)c(-[n+]2cc3ccc4c[n+](-c5c(C)cc(C)cc5C)cn4n3c2)c(C)c1.
What is the InChIKey of 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
The InChIKey is ZXSMWVHKAVYARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4/c1-17-9-19(3)25(20(4)10-17)27-13-23-7-8-24-14-28(16-30(24)29(23)15-27)26-21(5)11-18(2)12-22(26)6/h7-16H,1-6H3/q+2.
What are the key properties of 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene?
4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene has a molecular weight of 396.54 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(2,4,6-trimethylphenyl)-1,2-diaza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene is sourced from PubChem (CID 137154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).