(4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C27H13BF15N — CID 139127243

IUPAC(4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)c1cc[n+]([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C27H13BF15N/c1-27(2,3)8-4-6-44(7-5-8)28(9-12(29)18(35)24(41)19(36)13(9)30,10-14(31)20(37)25(42)21(38)15(10)32)11-16(33)22(39)26(43)23(40)17(11)34/h4-7H,1-3H3
InChIKeyVRNCXQIVRRPPGT-UHFFFAOYSA-N
MW647.19 g/mol
LogP5.87
Rot. Bonds4

About (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide

(4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139127243) has the molecular formula C27H13BF15N and a molecular weight of 647.19 g/mol. Its IUPAC name is (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name(4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139127243
Molecular FormulaC27H13BF15N
Molecular Weight647.19 g/mol
Exact Mass647.09
IUPAC Name(4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)(C)c1cc[n+]([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C27H13BF15N/c1-27(2,3)8-4-6-44(7-5-8)28(9-12(29)18(35)24(41)19(36)13(9)30,10-14(31)20(37)25(42)21(38)15(10)32)11-16(33)22(39)26(43)23(40)17(11)34/h4-7H,1-3H3
InChIKeyVRNCXQIVRRPPGT-UHFFFAOYSA-N
XLogP5.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 55.87
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'}

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Related Compounds

3-Benzhydrylpyridine
CID 77251
4-Benzhydrylpyridine
CID 77252
4-(2,2-Diphenylethenyl)pyridine
CID 4594970
4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
CID 49864196
4-(1,2-Diphenylethyl)pyridine
CID 242919
3-(2,2-Diphenylethenyl)pyridine
CID 6539811
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033658
4-(1,1-Diphenylethyl)pyridine
CID 4210203
4-Tert-butyl-2-fluoropyridine
CID 14296366
1-(Triphenylmethyl)pyridinium tetrafluoroborate
CID 9909412
1-benzyl-3-methyl-4-[(E)-2-phenylethenyl]pyridinium
CID 5752847

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139127243) is (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)(C)c1cc[n+]([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is VRNCXQIVRRPPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13BF15N/c1-27(2,3)8-4-6-44(7-5-8)28(9-12(29)18(35)24(41)19(36)13(9)30,10-14(31)20(37)25(42)21(38)15(10)32)11-16(33)22(39)26(43)23(40)17(11)34/h4-7H,1-3H3.
What are the key properties of (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
(4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 647.19 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139127243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).