tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium

C103H77B2F32NO — CID 159290597

IUPACtetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium
SMILESC=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.CCCC[N+](CCCC)(CCCC)CCCC.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/2C32H12BF16.C23H17O.C16H36N/c2*1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*5-8H,1-4H2;1-17H;5-16H2,1-4H3/q2*-1;2*+1
InChIKeyLABJCBABYXXYRN-UHFFFAOYSA-N
MW1974.31 g/mol
LogP27.29
Rot. Bonds31

About tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium

tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium (PubChem CID 159290597) has the molecular formula C103H77B2F32NO and a molecular weight of 1974.31 g/mol. Its IUPAC name is tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium.

Molecular Properties

Compound Nametetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium
PubChem CID159290597
Molecular FormulaC103H77B2F32NO
Molecular Weight1974.31 g/mol
Exact Mass1973.57
IUPAC Nametetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium
SMILESC=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.CCCC[N+](CCCC)(CCCC)CCCC.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/2C32H12BF16.C23H17O.C16H36N/c2*1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*5-8H,1-4H2;1-17H;5-16H2,1-4H3/q2*-1;2*+1
InChIKeyLABJCBABYXXYRN-UHFFFAOYSA-N
XLogP27.29
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001974.31
LogP ≤ 527.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl(phenyl)azanium;tetrabutylazanium;tetrakis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);trimethyl(phenyl)azanium;2,4,6-triphenylpyrylium
CID 159098522
2,6-bis(4-ethylphenyl)-4-phenylpyrylium
CID 3309250
lithium;diphenyliodanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide)
CID 158087081
sodium tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide
CID 142744683
2,4-bis(4-fluorophenyl)-6-phenylpyrylium
CID 134911591
tetraphenylboranuide;2,4,6-triphenylpyrylium
CID 139713157
ethane;styrene;tributyl(ethyl)azanium
CID 91367634
1,1'-biphenyl;hexadecane
CID 173308514
octadecyl(phenyl)azanium;tetrakis(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)boranuide
CID 175823910
heptyl-octadecyl-phenylazanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 175728546
benzenethiolate;tetrabutylazanium
CID 11772529
hept-1-ene;styrene
CID 163533806

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium?
The IUPAC name of tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium (CID 159290597) is tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium.
What is the SMILES notation for tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium?
The canonical SMILES for tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium is C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.C=Cc1c(F)c(F)c([B-](c2c(F)c(F)c(C=C)c(F)c2F)(c2c(F)c(F)c(C=C)c(F)c2F)c2c(F)c(F)c(C=C)c(F)c2F)c(F)c1F.CCCC[N+](CCCC)(CCCC)CCCC.c1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.
What is the InChIKey of tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium?
The InChIKey is LABJCBABYXXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H12BF16.C23H17O.C16H36N/c2*1-5-9-17(34)25(42)13(26(43)18(9)35)33(14-27(44)19(36)10(6-2)20(37)28(14)45,15-29(46)21(38)11(7-3)22(39)30(15)47)16-31(48)23(40)12(8-4)24(41)32(16)49;1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h2*5-8H,1-4H2;1-17H;5-16H2,1-4H3/q2*-1;2*+1.
What are the key properties of tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium?
tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium has a molecular weight of 1974.31 g/mol, XLogP of 27.29, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;bis(tetrakis(4-ethenyl-2,3,5,6-tetrafluorophenyl)boranuide);2,4,6-triphenylpyrylium is sourced from PubChem (CID 159290597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).