2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate

C25H17BF4O — CID 13087389

IUPAC2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3ccc4ccccc4c3[o+]2)cc1
InChIInChI=1S/C25H17O.BF4/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;2-1(3,4)5/h1-17H;/q+1;-1
InChIKeyYJWKVSMSSDKNQY-UHFFFAOYSA-N
MW420.21 g/mol
LogP8.50
Rot. Bonds2

About 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate

2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate (PubChem CID 13087389) has the molecular formula C25H17BF4O and a molecular weight of 420.21 g/mol. Its IUPAC name is 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate
PubChem CID13087389
Molecular FormulaC25H17BF4O
Molecular Weight420.21 g/mol
Exact Mass420.13
IUPAC Name2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3ccc4ccccc4c3[o+]2)cc1
InChIInChI=1S/C25H17O.BF4/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;2-1(3,4)5/h1-17H;/q+1;-1
InChIKeyYJWKVSMSSDKNQY-UHFFFAOYSA-N
XLogP8.50
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.21
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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_3', 'substructure': 'N/A'}

Analyze 2,4-diphenylbenzo[h]chromen-1-ium 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 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate?
The IUPAC name of 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate (CID 13087389) is 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate.
What is the SMILES notation for 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate?
The canonical SMILES for 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3ccc4ccccc4c3[o+]2)cc1.
What is the InChIKey of 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate?
The InChIKey is YJWKVSMSSDKNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17O.BF4/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;2-1(3,4)5/h1-17H;/q+1;-1.
What are the key properties of 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate?
2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate has a molecular weight of 420.21 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenylbenzo[h]chromen-1-ium tetrafluoroborate is sourced from PubChem (CID 13087389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).