carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)

C27H20BF15Zr+ — CID 23229678

IUPACcarbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)
SMILESCC1CCCC1C.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[CH3-].[Zr+3]
InChIInChI=1S/C19H3BF15.C7H14.CH3.Zr/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-6-4-3-5-7(6)2;;/h1H3;6-7H,3-5H2,1-2H3;1H3;/q-1;;-1;+3
InChIKeyXBCNREQIKOSLMK-UHFFFAOYSA-N
MW731.46 g/mol
LogP7.76
Rot. Bonds3

About carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)

carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+) (PubChem CID 23229678) has the molecular formula C27H20BF15Zr+ and a molecular weight of 731.46 g/mol. Its IUPAC name is carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+).

Molecular Properties

Compound Namecarbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)
PubChem CID23229678
Molecular FormulaC27H20BF15Zr+
Molecular Weight731.46 g/mol
Exact Mass730.05
IUPAC Namecarbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)
SMILESCC1CCCC1C.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[CH3-].[Zr+3]
InChIInChI=1S/C19H3BF15.C7H14.CH3.Zr/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-6-4-3-5-7(6)2;;/h1H3;6-7H,3-5H2,1-2H3;1H3;/q-1;;-1;+3
InChIKeyXBCNREQIKOSLMK-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.46
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)?
The IUPAC name of carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+) (CID 23229678) is carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+).
What is the SMILES notation for carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)?
The canonical SMILES for carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+) is CC1CCCC1C.C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[CH3-].[Zr+3].
What is the InChIKey of carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)?
The InChIKey is XBCNREQIKOSLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H3BF15.C7H14.CH3.Zr/c1-20(2-5(21)11(27)17(33)12(28)6(2)22,3-7(23)13(29)18(34)14(30)8(3)24)4-9(25)15(31)19(35)16(32)10(4)26;1-6-4-3-5-7(6)2;;/h1H3;6-7H,3-5H2,1-2H3;1H3;/q-1;;-1;+3.
What are the key properties of carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+)?
carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+) has a molecular weight of 731.46 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,2-dimethylcyclopentane;methyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide;zirconium(3+) is sourced from PubChem (CID 23229678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).