4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)

C24H20FN3SW — CID 145058335

IUPAC4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)
SMILESC=C1CCNc2c(cccc2-c2cc3ccccc3[n-]2)N1.Fc1ccc([S-])cc1.[W+2]
InChIInChI=1S/C18H16N3.C6H5FS.W/c1-12-9-10-19-18-14(6-4-8-16(18)20-12)17-11-13-5-2-3-7-15(13)21-17;7-5-1-3-6(8)4-2-5;/h2-8,11,19-20H,1,9-10H2;1-4,8H;/q-1;;+2/p-1
InChIKeyUQNHCCFBMXZASU-UHFFFAOYSA-M
MW585.35 g/mol
LogP5.93
Rot. Bonds1

About 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)

4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+) (PubChem CID 145058335) has the molecular formula C24H20FN3SW and a molecular weight of 585.35 g/mol. Its IUPAC name is 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+).

Molecular Properties

Compound Name4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)
PubChem CID145058335
Molecular FormulaC24H20FN3SW
Molecular Weight585.35 g/mol
Exact Mass585.09
IUPAC Name4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)
SMILESC=C1CCNc2c(cccc2-c2cc3ccccc3[n-]2)N1.Fc1ccc([S-])cc1.[W+2]
InChIInChI=1S/C18H16N3.C6H5FS.W/c1-12-9-10-19-18-14(6-4-8-16(18)20-12)17-11-13-5-2-3-7-15(13)21-17;7-5-1-3-6(8)4-2-5;/h2-8,11,19-20H,1,9-10H2;1-4,8H;/q-1;;+2/p-1
InChIKeyUQNHCCFBMXZASU-UHFFFAOYSA-M
XLogP5.93
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.35
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)?
The IUPAC name of 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+) (CID 145058335) is 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+).
What is the SMILES notation for 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)?
The canonical SMILES for 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+) is C=C1CCNc2c(cccc2-c2cc3ccccc3[n-]2)N1.Fc1ccc([S-])cc1.[W+2].
What is the InChIKey of 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)?
The InChIKey is UQNHCCFBMXZASU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N3.C6H5FS.W/c1-12-9-10-19-18-14(6-4-8-16(18)20-12)17-11-13-5-2-3-7-15(13)21-17;7-5-1-3-6(8)4-2-5;/h2-8,11,19-20H,1,9-10H2;1-4,8H;/q-1;;+2/p-1.
What are the key properties of 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+)?
4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+) has a molecular weight of 585.35 g/mol, XLogP of 5.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzenethiolate;6-indol-1-id-2-yl-2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine;tungsten(2+) is sourced from PubChem (CID 145058335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).