4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C20H20N6+2 — CID 132561660

IUPAC4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESc1ccc(C[n+]2cc3n(n2)CCn2n[n+](Cc4ccccc4)cc2-3)cc1
InChIInChI=1S/C20H20N6/c1-3-7-17(8-4-1)13-23-15-19-20-16-24(14-18-9-5-2-6-10-18)22-26(20)12-11-25(19)21-23/h1-10,15-16H,11-14H2/q+2
InChIKeyKMNWBHDXQAWECW-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.43
Rot. Bonds4

About 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 132561660) has the molecular formula C20H20N6+2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID132561660
Molecular FormulaC20H20N6+2
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESc1ccc(C[n+]2cc3n(n2)CCn2n[n+](Cc4ccccc4)cc2-3)cc1
InChIInChI=1S/C20H20N6/c1-3-7-17(8-4-1)13-23-15-19-20-16-24(14-18-9-5-2-6-10-18)22-26(20)12-11-25(19)21-23/h1-10,15-16H,11-14H2/q+2
InChIKeyKMNWBHDXQAWECW-UHFFFAOYSA-N
XLogP1.43
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152221091
4-(2-Fluorophenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152346369
1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
3-[4-[[4-(4-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155542000
3-[4-[[4-(3-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155564309
1-[[6-(2-Fluorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155522079
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-Benzyl-4-(4-methyl-5-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219156
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
1-Benzyl-4-(5-methyl-4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219167
4-Phenyl-1-[(1-phenyltriazol-4-yl)methyl]piperidine
CID 44419066
N-[(2-phenylphenyl)methyl]-7-(4-pyridin-3-yltriazol-1-yl)heptan-1-amine
CID 86305920

Frequently Asked Questions

What is the IUPAC name of 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 132561660) is 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is c1ccc(C[n+]2cc3n(n2)CCn2n[n+](Cc4ccccc4)cc2-3)cc1.
What is the InChIKey of 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is KMNWBHDXQAWECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-3-7-17(8-4-1)13-23-15-19-20-16-24(14-18-9-5-2-6-10-18)22-26(20)12-11-25(19)21-23/h1-10,15-16H,11-14H2/q+2.
What are the key properties of 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 344.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dibenzyl-5,6,9,10-tetraza-4,11-diazoniatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 132561660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).