bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane

C22H17BF10N+ — CID 102136343

IUPACbis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane
SMILESFc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)C2CCCC2=[N+]2CCCCC2)c(F)c1F
InChIInChI=1S/C22H17BF10N/c24-13-11(14(25)18(29)21(32)17(13)28)23(12-15(26)19(30)22(33)20(31)16(12)27)9-5-4-6-10(9)34-7-2-1-3-8-34/h9H,1-8H2/q+1
InChIKeyCEURNXYKLVPNEX-UHFFFAOYSA-N
MW496.18 g/mol
LogP4.88
Rot. Bonds3

About bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane

bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane (PubChem CID 102136343) has the molecular formula C22H17BF10N+ and a molecular weight of 496.18 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane
PubChem CID102136343
Molecular FormulaC22H17BF10N+
Molecular Weight496.18 g/mol
Exact Mass496.13
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane
SMILESFc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)C2CCCC2=[N+]2CCCCC2)c(F)c1F
InChIInChI=1S/C22H17BF10N/c24-13-11(14(25)18(29)21(32)17(13)28)23(12-15(26)19(30)22(33)20(31)16(12)27)9-5-4-6-10(9)34-7-2-1-3-8-34/h9H,1-8H2/q+1
InChIKeyCEURNXYKLVPNEX-UHFFFAOYSA-N
XLogP4.88
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.18
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane (CID 102136343) is bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane is Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)C2CCCC2=[N+]2CCCCC2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane?
The InChIKey is CEURNXYKLVPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BF10N/c24-13-11(14(25)18(29)21(32)17(13)28)23(12-15(26)19(30)22(33)20(31)16(12)27)9-5-4-6-10(9)34-7-2-1-3-8-34/h9H,1-8H2/q+1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane?
bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane has a molecular weight of 496.18 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-(2-piperidin-1-ium-1-ylidenecyclopentyl)borane is sourced from PubChem (CID 102136343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).