(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate

C20H18N2O — CID 154464351

IUPAC(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
SMILES[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C20H18N2O/c23-20-17-11-5-6-12-18(17)22(21-20)19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-4,7-10,17-18H,5-6,11-12H2/t17-,18+/m1/s1
InChIKeyPBDPFVXPPSVMLA-MSOLQXFVSA-N
MW302.38 g/mol
LogP2.76
Rot. Bonds

About (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate

(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate (PubChem CID 154464351) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate.

Molecular Properties

Compound Name(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
PubChem CID154464351
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
SMILES[O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@H]2CCCC[C@@H]12
InChIInChI=1S/C20H18N2O/c23-20-17-11-5-6-12-18(17)22(21-20)19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-4,7-10,17-18H,5-6,11-12H2/t17-,18+/m1/s1
InChIKeyPBDPFVXPPSVMLA-MSOLQXFVSA-N
XLogP2.76
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate with MolForge

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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
(3R)-2-fluoren-9-ylidene-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 177520601
N-cyclohexyl-2-phenyl-2,3-dihydroinden-1-imine
CID 288907
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
3-Fluoren-9-ylidene-3a,4,5,9b-tetrahydrobenzo[e]indazol-3-ium-1-olate
CID 123986522

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate?
The IUPAC name of (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate (CID 154464351) is (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate.
What is the SMILES notation for (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate?
The canonical SMILES for (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate is [O-]C1=N[N+](=C2c3ccccc3-c3ccccc32)[C@H]2CCCC[C@@H]12.
What is the InChIKey of (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate?
The InChIKey is PBDPFVXPPSVMLA-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18N2O/c23-20-17-11-5-6-12-18(17)22(21-20)19-15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-4,7-10,17-18H,5-6,11-12H2/t17-,18+/m1/s1.
What are the key properties of (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate?
(3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate has a molecular weight of 302.38 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate is sourced from PubChem (CID 154464351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).