3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

C21H20N2O — CID 123952380

IUPAC3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C2C3CCC(C3)C12
InChIInChI=1S/C21H20N2O/c24-21-18-16-11-12-17(13-16)20(18)23(22-21)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2
InChIKeyFNXCEDUFWLBYEB-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.64
Rot. Bonds2

About 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate

3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (PubChem CID 123952380) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.

Molecular Properties

Compound Name3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
PubChem CID123952380
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C2C3CCC(C3)C12
InChIInChI=1S/C21H20N2O/c24-21-18-16-11-12-17(13-16)20(18)23(22-21)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2
InChIKeyFNXCEDUFWLBYEB-UHFFFAOYSA-N
XLogP2.64
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 78140525
(1S,2R,6S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 71656609
1-Fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
CID 135061542
2-Fluoren-9-ylidene-4-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135061544
(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135061853
3-[1-(4-Ethylphenyl)ethylidene]-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123289081
3-(4-Phenylbut-3-en-2-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123332763
3-(1-Phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123738649
3-Fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[e]indazol-3-ium-1-olate
CID 123986522
(1S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574442
(1S,2R,3Z,7R)-3-(2,3-dihydroinden-1-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574447
(1S,2R,3Z,6S,7R)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574475

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The IUPAC name of 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate (CID 123952380) is 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate.
What is the SMILES notation for 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The canonical SMILES for 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is [O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)C2C3CCC(C3)C12.
What is the InChIKey of 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
The InChIKey is FNXCEDUFWLBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c24-21-18-16-11-12-17(13-16)20(18)23(22-21)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-18,20H,11-13H2.
What are the key properties of 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate?
3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate has a molecular weight of 316.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate is sourced from PubChem (CID 123952380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).