6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine

C21H31FN2 — CID 166682532

IUPAC6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C2CCCCCC2)=CC(F)=C(C2CCCCCCC2)/C1=N/[H]
InChIInChI=1S/C21H31FN2/c22-18-14-17(15-10-6-4-5-7-11-15)20(23)21(24)19(18)16-12-8-2-1-3-9-13-16/h14-16,23-24H,1-13H2/b23-20-,24-21-
InChIKeyPNMDCZLGPSNUCO-XFUYORNGSA-N
MW330.49 g/mol
LogP6.52
Rot. Bonds2

About 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine

6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine (PubChem CID 166682532) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine
PubChem CID166682532
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(C2CCCCCC2)=CC(F)=C(C2CCCCCCC2)/C1=N/[H]
InChIInChI=1S/C21H31FN2/c22-18-14-17(15-10-6-4-5-7-11-15)20(23)21(24)19(18)16-12-8-2-1-3-9-13-16/h14-16,23-24H,1-13H2/b23-20-,24-21-
InChIKeyPNMDCZLGPSNUCO-XFUYORNGSA-N
XLogP6.52
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine (CID 166682532) is 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(C2CCCCCC2)=CC(F)=C(C2CCCCCCC2)/C1=N/[H].
What is the InChIKey of 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine?
The InChIKey is PNMDCZLGPSNUCO-XFUYORNGSA-N. The full InChI is InChI=1S/C21H31FN2/c22-18-14-17(15-10-6-4-5-7-11-15)20(23)21(24)19(18)16-12-8-2-1-3-9-13-16/h14-16,23-24H,1-13H2/b23-20-,24-21-.
What are the key properties of 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine?
6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine has a molecular weight of 330.49 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cycloheptyl-3-cyclooctyl-4-fluorocyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 166682532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).