3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate

C14H17BF4Se — CID 15395507

IUPAC3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate
SMILESCc1[se+]c(C(C)(C)C)cc2ccccc12.F[B-](F)(F)F
InChIInChI=1S/C14H17Se.BF4/c1-10-12-8-6-5-7-11(12)9-13(15-10)14(2,3)4;2-1(3,4)5/h5-9H,1-4H3;/q+1;-1
InChIKeyONVRWBADBXABPU-UHFFFAOYSA-N
MW351.05 g/mol
LogP5.08
Rot. Bonds

About 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate

3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate (PubChem CID 15395507) has the molecular formula C14H17BF4Se and a molecular weight of 351.05 g/mol. Its IUPAC name is 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate.

Molecular Properties

Compound Name3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate
PubChem CID15395507
Molecular FormulaC14H17BF4Se
Molecular Weight351.05 g/mol
Exact Mass352.05
IUPAC Name3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate
SMILESCc1[se+]c(C(C)(C)C)cc2ccccc12.F[B-](F)(F)F
InChIInChI=1S/C14H17Se.BF4/c1-10-12-8-6-5-7-11(12)9-13(15-10)14(2,3)4;2-1(3,4)5/h5-9H,1-4H3;/q+1;-1
InChIKeyONVRWBADBXABPU-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.05
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate?
The IUPAC name of 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate (CID 15395507) is 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate.
What is the SMILES notation for 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate?
The canonical SMILES for 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate is Cc1[se+]c(C(C)(C)C)cc2ccccc12.F[B-](F)(F)F.
What is the InChIKey of 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate?
The InChIKey is ONVRWBADBXABPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Se.BF4/c1-10-12-8-6-5-7-11(12)9-13(15-10)14(2,3)4;2-1(3,4)5/h5-9H,1-4H3;/q+1;-1.
What are the key properties of 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate?
3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate has a molecular weight of 351.05 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylisoselenochromen-2-ium tetrafluoroborate is sourced from PubChem (CID 15395507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).