[2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C37H23BF15N2- — CID 177420335

IUPAC[2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1/N=C(/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)c1ccccn1
InChIInChI=1S/C37H23BF15N2/c1-13(2)15-8-7-9-16(14(3)4)37(15)55-18(17-10-5-6-11-54-17)12-38(19-22(39)28(45)34(51)29(46)23(19)40,20-24(41)30(47)35(52)31(48)25(20)42)21-26(43)32(49)36(53)33(50)27(21)44/h5-11,13-14H,12H2,1-4H3/q-1/b55-18-
InChIKeyMKEOYXLYVZRZFU-VSFBDNSHSA-N
MW791.39 g/mol
LogP9.71
Rot. Bonds9

About [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 177420335) has the molecular formula C37H23BF15N2- and a molecular weight of 791.39 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID177420335
Molecular FormulaC37H23BF15N2-
Molecular Weight791.39 g/mol
Exact Mass791.17
IUPAC Name[2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1/N=C(/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)c1ccccn1
InChIInChI=1S/C37H23BF15N2/c1-13(2)15-8-7-9-16(14(3)4)37(15)55-18(17-10-5-6-11-54-17)12-38(19-22(39)28(45)34(51)29(46)23(19)40,20-24(41)30(47)35(52)31(48)25(20)42)21-26(43)32(49)36(53)33(50)27(21)44/h5-11,13-14H,12H2,1-4H3/q-1/b55-18-
InChIKeyMKEOYXLYVZRZFU-VSFBDNSHSA-N
XLogP9.71
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.39
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 177420335) is [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)c1cccc(C(C)C)c1/N=C(/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)c1ccccn1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is MKEOYXLYVZRZFU-VSFBDNSHSA-N. The full InChI is InChI=1S/C37H23BF15N2/c1-13(2)15-8-7-9-16(14(3)4)37(15)55-18(17-10-5-6-11-54-17)12-38(19-22(39)28(45)34(51)29(46)23(19)40,20-24(41)30(47)35(52)31(48)25(20)42)21-26(43)32(49)36(53)33(50)27(21)44/h5-11,13-14H,12H2,1-4H3/q-1/b55-18-.
What are the key properties of [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 791.39 g/mol, XLogP of 9.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)phenyl]imino-2-pyridin-2-ylethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 177420335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).