(1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]

C23H20BF10N — CID 139043117

IUPAC(1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]
SMILESFc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)[C@@H]3CCCC[C@H]3[N+]23CCCCC3)c(F)c1F
InChIInChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1
InChIKeyBKXBVPAZGUNQFW-GHMZBOCLSA-N
MW511.21 g/mol
LogP5.46
Rot. Bonds2

About (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]

(1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium] (PubChem CID 139043117) has the molecular formula C23H20BF10N and a molecular weight of 511.21 g/mol. Its IUPAC name is (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium].

Molecular Properties

Compound Name(1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]
PubChem CID139043117
Molecular FormulaC23H20BF10N
Molecular Weight511.21 g/mol
Exact Mass511.15
IUPAC Name(1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]
SMILESFc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)[C@@H]3CCCC[C@H]3[N+]23CCCCC3)c(F)c1F
InChIInChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1
InChIKeyBKXBVPAZGUNQFW-GHMZBOCLSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.21
LogP ≤ 55.46
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'}

Analyze (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]?
The IUPAC name of (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium] (CID 139043117) is (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium].
What is the SMILES notation for (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]?
The canonical SMILES for (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium] is Fc1c(F)c(F)c([B-]2(c3c(F)c(F)c(F)c(F)c3F)[C@@H]3CCCC[C@H]3[N+]23CCCCC3)c(F)c1F.
What is the InChIKey of (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]?
The InChIKey is BKXBVPAZGUNQFW-GHMZBOCLSA-N. The full InChI is InChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1.
What are the key properties of (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium]?
(1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium] has a molecular weight of 511.21 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-8,8-bis(2,3,4,5,6-pentafluorophenyl)spiro[7-azonia-8-boranuidabicyclo[4.2.0]octane-7,1'-azinan-1-ium] is sourced from PubChem (CID 139043117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).