[2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C35H22BF15N2 — CID 139206864

IUPAC[2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1Nc1cccc[n+]1[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
InChIInChI=1S/C35H22BF15N2/c1-12(2)14-8-7-9-15(13(3)4)35(14)52-16-10-5-6-11-53(16)36(17-20(37)26(43)32(49)27(44)21(17)38,18-22(39)28(45)33(50)29(46)23(18)40)19-24(41)30(47)34(51)31(48)25(19)42/h5-13,52H,1-4H3
InChIKeyIIPJDRHLVJBJGW-UHFFFAOYSA-N
MW766.36 g/mol
LogP8.57
Rot. Bonds8

About [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139206864) has the molecular formula C35H22BF15N2 and a molecular weight of 766.36 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139206864
Molecular FormulaC35H22BF15N2
Molecular Weight766.36 g/mol
Exact Mass766.16
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1Nc1cccc[n+]1[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
InChIInChI=1S/C35H22BF15N2/c1-12(2)14-8-7-9-15(13(3)4)35(14)52-16-10-5-6-11-53(16)36(17-20(37)26(43)32(49)27(44)21(17)38,18-22(39)28(45)33(50)29(46)23(18)40)19-24(41)30(47)34(51)31(48)25(19)42/h5-13,52H,1-4H3
InChIKeyIIPJDRHLVJBJGW-UHFFFAOYSA-N
XLogP8.57
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.36
LogP ≤ 58.57
H-Bond Donors ≤ 51
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 [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139206864) is [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)c1cccc(C(C)C)c1Nc1cccc[n+]1[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.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is IIPJDRHLVJBJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BF15N2/c1-12(2)14-8-7-9-15(13(3)4)35(14)52-16-10-5-6-11-53(16)36(17-20(37)26(43)32(49)27(44)21(17)38,18-22(39)28(45)33(50)29(46)23(18)40)19-24(41)30(47)34(51)31(48)25(19)42/h5-13,52H,1-4H3.
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 766.36 g/mol, XLogP of 8.57, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]pyridin-1-ium-1-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139206864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).