tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide

C27H27BF10N2 — CID 139109546

IUPACtert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide
SMILESCC(C)(C)[N+]#C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[C@H]1CCC[C@@H]1N1CCCCC1
InChIInChI=1S/C27H27BF10N2/c1-27(2,3)39-12-28(15-17(29)21(33)25(37)22(34)18(15)30,16-19(31)23(35)26(38)24(36)20(16)32)13-8-7-9-14(13)40-10-5-4-6-11-40/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyVGLXSRASJLKXEV-KBPBESRZSA-N
MW580.32 g/mol
LogP6.72
Rot. Bonds4

About tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide

tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide (PubChem CID 139109546) has the molecular formula C27H27BF10N2 and a molecular weight of 580.32 g/mol. Its IUPAC name is tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide.

Molecular Properties

Compound Nametert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide
PubChem CID139109546
Molecular FormulaC27H27BF10N2
Molecular Weight580.32 g/mol
Exact Mass580.21
IUPAC Nametert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide
SMILESCC(C)(C)[N+]#C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[C@H]1CCC[C@@H]1N1CCCCC1
InChIInChI=1S/C27H27BF10N2/c1-27(2,3)39-12-28(15-17(29)21(33)25(37)22(34)18(15)30,16-19(31)23(35)26(38)24(36)20(16)32)13-8-7-9-14(13)40-10-5-4-6-11-40/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyVGLXSRASJLKXEV-KBPBESRZSA-N
XLogP6.72
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.32
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide?
The IUPAC name of tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide (CID 139109546) is tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide.
What is the SMILES notation for tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide?
The canonical SMILES for tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide is CC(C)(C)[N+]#C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[C@H]1CCC[C@@H]1N1CCCCC1.
What is the InChIKey of tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide?
The InChIKey is VGLXSRASJLKXEV-KBPBESRZSA-N. The full InChI is InChI=1S/C27H27BF10N2/c1-27(2,3)39-12-28(15-17(29)21(33)25(37)22(34)18(15)30,16-19(31)23(35)26(38)24(36)20(16)32)13-8-7-9-14(13)40-10-5-4-6-11-40/h13-14H,4-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide?
tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide has a molecular weight of 580.32 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazaniumylidynemethyl-bis(2,3,4,5,6-pentafluorophenyl)-[(1S,2S)-2-piperidin-1-ylcyclopentyl]boranuide is sourced from PubChem (CID 139109546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).