(1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate

C21H16N2O — CID 177484116

IUPAC(1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate
SMILES[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H16N2O/c24-21-18-12-9-10-13(11-12)19(18)23(22-21)20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-10,12-13,18-19H,11H2/t12-,13+,18+,19-/m1/s1
InChIKeyVXOYPKRPHPDOFN-MTZMYHNQSA-N
MW312.37 g/mol
LogP2.39
Rot. Bonds

About (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate

(1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate (PubChem CID 177484116) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate.

Molecular Properties

Compound Name(1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate
PubChem CID177484116
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate
SMILES[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H16N2O/c24-21-18-12-9-10-13(11-12)19(18)23(22-21)20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-10,12-13,18-19H,11H2/t12-,13+,18+,19-/m1/s1
InChIKeyVXOYPKRPHPDOFN-MTZMYHNQSA-N
XLogP2.39
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoren-9-ylidene-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 135062015
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-Benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123952380
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate?
The IUPAC name of (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate (CID 177484116) is (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate.
What is the SMILES notation for (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate?
The canonical SMILES for (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate is [O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate?
The InChIKey is VXOYPKRPHPDOFN-MTZMYHNQSA-N. The full InChI is InChI=1S/C21H16N2O/c24-21-18-12-9-10-13(11-12)19(18)23(22-21)20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-10,12-13,18-19H,11H2/t12-,13+,18+,19-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate?
(1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate has a molecular weight of 312.37 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]deca-4,8-dien-5-olate is sourced from PubChem (CID 177484116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).