2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane

C23H28N3+ — CID 91316877

IUPAC2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
SMILESC1=[N+](c2ccccc2)C2N(c3ccccc3)Cc3ccc1n32.CC.CC
InChIInChI=1S/C19H16N3.2C2H6/c1-3-7-15(8-4-1)20-13-17-11-12-18-14-21(19(20)22(17)18)16-9-5-2-6-10-16;2*1-2/h1-13,19H,14H2;2*1-2H3/q+1;;
InChIKeyYETGQYZQVHHVLL-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.79
Rot. Bonds2

About 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane

2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane (PubChem CID 91316877) has the molecular formula C23H28N3+ and a molecular weight of 346.50 g/mol. Its IUPAC name is 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane.

Molecular Properties

Compound Name2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
PubChem CID91316877
Molecular FormulaC23H28N3+
Molecular Weight346.50 g/mol
Exact Mass346.23
IUPAC Name2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane
SMILESC1=[N+](c2ccccc2)C2N(c3ccccc3)Cc3ccc1n32.CC.CC
InChIInChI=1S/C19H16N3.2C2H6/c1-3-7-15(8-4-1)20-13-17-11-12-18-14-21(19(20)22(17)18)16-9-5-2-6-10-16;2*1-2/h1-13,19H,14H2;2*1-2H3/q+1;;
InChIKeyYETGQYZQVHHVLL-UHFFFAOYSA-N
XLogP5.79
TPSA11.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
The IUPAC name of 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane (CID 91316877) is 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane.
What is the SMILES notation for 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
The canonical SMILES for 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane is C1=[N+](c2ccccc2)C2N(c3ccccc3)Cc3ccc1n32.CC.CC.
What is the InChIKey of 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
The InChIKey is YETGQYZQVHHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N3.2C2H6/c1-3-7-15(8-4-1)20-13-17-11-12-18-14-21(19(20)22(17)18)16-9-5-2-6-10-16;2*1-2/h1-13,19H,14H2;2*1-2H3/q+1;;.
What are the key properties of 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane?
2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane has a molecular weight of 346.50 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diphenyl-9,10-diaza-2-azoniatricyclo[5.2.1.04,10]deca-2,4,6-triene;ethane is sourced from PubChem (CID 91316877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).