[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate

C24H20BF4NS — CID 23047984

IUPAC[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate
SMILESF[B-](F)(F)F.N#Cc1ccc(C([SH2+])CCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C24H19NS.BF4/c25-16-17-9-11-18(12-10-17)24(26)14-13-23-21-7-3-1-5-19(21)15-20-6-2-4-8-22(20)23;2-1(3,4)5/h1-12,15,24,26H,13-14H2;/q;-1/p+1
InChIKeyCSPKELNXBQWZKM-UHFFFAOYSA-O
MW441.30 g/mol
LogP6.85
Rot. Bonds4

About [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate

[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate (PubChem CID 23047984) has the molecular formula C24H20BF4NS and a molecular weight of 441.30 g/mol. Its IUPAC name is [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate.

Molecular Properties

Compound Name[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate
PubChem CID23047984
Molecular FormulaC24H20BF4NS
Molecular Weight441.30 g/mol
Exact Mass441.13
IUPAC Name[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate
SMILESF[B-](F)(F)F.N#Cc1ccc(C([SH2+])CCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C24H19NS.BF4/c25-16-17-9-11-18(12-10-17)24(26)14-13-23-21-7-3-1-5-19(21)15-20-6-2-4-8-22(20)23;2-1(3,4)5/h1-12,15,24,26H,13-14H2;/q;-1/p+1
InChIKeyCSPKELNXBQWZKM-UHFFFAOYSA-O
XLogP6.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.30
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate?
The IUPAC name of [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate (CID 23047984) is [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate.
What is the SMILES notation for [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate?
The canonical SMILES for [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate is F[B-](F)(F)F.N#Cc1ccc(C([SH2+])CCc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate?
The InChIKey is CSPKELNXBQWZKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19NS.BF4/c25-16-17-9-11-18(12-10-17)24(26)14-13-23-21-7-3-1-5-19(21)15-20-6-2-4-8-22(20)23;2-1(3,4)5/h1-12,15,24,26H,13-14H2;/q;-1/p+1.
What are the key properties of [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate?
[3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate has a molecular weight of 441.30 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-anthracen-9-yl-1-(4-cyanophenyl)propyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 23047984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).