(3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate

C24H18N2O — CID 177410853

IUPAC(3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate
SMILES[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@@H]2c3ccccc3CC[C@H]12
InChIInChI=1S/C24H18N2O/c27-24-21-14-13-15-7-1-2-8-16(15)22(21)26(25-24)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)23/h1-12,21-22H,13-14H2/t21-,22+/m0/s1
InChIKeyFDCFVAMDYJZSEX-FCHUYYIVSA-N
MW350.42 g/mol
LogP3.51
Rot. Bonds

About (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate

(3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate (PubChem CID 177410853) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate.

Molecular Properties

Compound Name(3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate
PubChem CID177410853
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name(3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate
SMILES[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@@H]2c3ccccc3CC[C@H]12
InChIInChI=1S/C24H18N2O/c27-24-21-14-13-15-7-1-2-8-16(15)22(21)26(25-24)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)23/h1-12,21-22H,13-14H2/t21-,22+/m0/s1
InChIKeyFDCFVAMDYJZSEX-FCHUYYIVSA-N
XLogP3.51
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate with MolForge

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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
(3R)-2-fluoren-9-ylidene-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 177520601
3-Benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123952380
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
(3aS)-1-(9H-fluoren-9-yl)-3a,4-dihydroindeno[1,2-c]pyrazol-1-ium-3-olate
CID 145574504
2-Fluoren-9-ylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 154070878
(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
CID 154464351
(3R)-2-fluoren-9-ylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 177510108

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate?
The IUPAC name of (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate (CID 177410853) is (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate.
What is the SMILES notation for (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate?
The canonical SMILES for (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate is [O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@@H]2c3ccccc3CC[C@H]12.
What is the InChIKey of (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate?
The InChIKey is FDCFVAMDYJZSEX-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H18N2O/c27-24-21-14-13-15-7-1-2-8-16(15)22(21)26(25-24)23-19-11-5-3-9-17(19)18-10-4-6-12-20(18)23/h1-12,21-22H,13-14H2/t21-,22+/m0/s1.
What are the key properties of (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate?
(3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate has a molecular weight of 350.42 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-1-fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[g]indazol-1-ium-3-olate is sourced from PubChem (CID 177410853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).