5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene

C26H21N4+ — CID 71615197

IUPAC5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene
SMILESCC[n+]1cc(-c2ccccc2)n2c3ccccc3n3c(-c4ccccc4)cnc3c21
InChIInChI=1S/C26H21N4/c1-2-28-18-24(20-13-7-4-8-14-20)30-22-16-10-9-15-21(22)29-23(17-27-25(29)26(28)30)19-11-5-3-6-12-19/h3-18H,2H2,1H3/q+1
InChIKeyLXQBOABUZJMBBX-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.38
Rot. Bonds3

About 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene

5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene (PubChem CID 71615197) has the molecular formula C26H21N4+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene.

Molecular Properties

Compound Name5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene
PubChem CID71615197
Molecular FormulaC26H21N4+
Molecular Weight389.48 g/mol
Exact Mass389.18
IUPAC Name5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene
SMILESCC[n+]1cc(-c2ccccc2)n2c3ccccc3n3c(-c4ccccc4)cnc3c21
InChIInChI=1S/C26H21N4/c1-2-28-18-24(20-13-7-4-8-14-20)30-22-16-10-9-15-21(22)29-23(17-27-25(29)26(28)30)19-11-5-3-6-12-19/h3-18H,2H2,1H3/q+1
InChIKeyLXQBOABUZJMBBX-UHFFFAOYSA-N
XLogP5.38
TPSA25.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene?
The IUPAC name of 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene (CID 71615197) is 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene.
What is the SMILES notation for 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene?
The canonical SMILES for 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene is CC[n+]1cc(-c2ccccc2)n2c3ccccc3n3c(-c4ccccc4)cnc3c21.
What is the InChIKey of 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene?
The InChIKey is LXQBOABUZJMBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N4/c1-2-28-18-24(20-13-7-4-8-14-20)30-22-16-10-9-15-21(22)29-23(17-27-25(29)26(28)30)19-11-5-3-6-12-19/h3-18H,2H2,1H3/q+1.
What are the key properties of 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene?
5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene has a molecular weight of 389.48 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,10-diphenyl-2,8,11-triaza-5-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7,9,12,14-heptaene is sourced from PubChem (CID 71615197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).