dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide

C48H20BF20N — CID 164564276

IUPACdimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide
SMILESC[NH+](C)c1ccccc1.Fc1ccc2c(F)c([B-](c3c(F)c(F)c4c(F)c(F)ccc4c3F)(c3c(F)c(F)c4c(F)c(F)ccc4c3F)c3c(F)c(F)c4c(F)c(F)ccc4c3F)c(F)c(F)c2c1F
InChIInChI=1S/C40H8BF20.C8H11N/c42-13-5-1-9-17(29(13)50)33(54)37(58)21(25(9)46)41(22-26(47)10-2-6-14(43)30(51)18(10)34(55)38(22)59,23-27(48)11-3-7-15(44)31(52)19(11)35(56)39(23)60)24-28(49)12-4-8-16(45)32(53)20(12)36(57)40(24)61;1-9(2)8-6-4-3-5-7-8/h1-8H;3-7H,1-2H3/q-1;/p+1
InChIKeyJSBBKYDLZCDCAH-UHFFFAOYSA-O
MW1001.47 g/mol
LogP10.92
Rot. Bonds5

About dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide

dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide (PubChem CID 164564276) has the molecular formula C48H20BF20N and a molecular weight of 1001.47 g/mol. Its IUPAC name is dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide.

Molecular Properties

Compound Namedimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide
PubChem CID164564276
Molecular FormulaC48H20BF20N
Molecular Weight1001.47 g/mol
Exact Mass1001.14
IUPAC Namedimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide
SMILESC[NH+](C)c1ccccc1.Fc1ccc2c(F)c([B-](c3c(F)c(F)c4c(F)c(F)ccc4c3F)(c3c(F)c(F)c4c(F)c(F)ccc4c3F)c3c(F)c(F)c4c(F)c(F)ccc4c3F)c(F)c(F)c2c1F
InChIInChI=1S/C40H8BF20.C8H11N/c42-13-5-1-9-17(29(13)50)33(54)37(58)21(25(9)46)41(22-26(47)10-2-6-14(43)30(51)18(10)34(55)38(22)59,23-27(48)11-3-7-15(44)31(52)19(11)35(56)39(23)60)24-28(49)12-4-8-16(45)32(53)20(12)36(57)40(24)61;1-9(2)8-6-4-3-5-7-8/h1-8H;3-7H,1-2H3/q-1;/p+1
InChIKeyJSBBKYDLZCDCAH-UHFFFAOYSA-O
XLogP10.92
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.47
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide?
The IUPAC name of dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide (CID 164564276) is dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide.
What is the SMILES notation for dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide?
The canonical SMILES for dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide is C[NH+](C)c1ccccc1.Fc1ccc2c(F)c([B-](c3c(F)c(F)c4c(F)c(F)ccc4c3F)(c3c(F)c(F)c4c(F)c(F)ccc4c3F)c3c(F)c(F)c4c(F)c(F)ccc4c3F)c(F)c(F)c2c1F.
What is the InChIKey of dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide?
The InChIKey is JSBBKYDLZCDCAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H8BF20.C8H11N/c42-13-5-1-9-17(29(13)50)33(54)37(58)21(25(9)46)41(22-26(47)10-2-6-14(43)30(51)18(10)34(55)38(22)59,23-27(48)11-3-7-15(44)31(52)19(11)35(56)39(23)60)24-28(49)12-4-8-16(45)32(53)20(12)36(57)40(24)61;1-9(2)8-6-4-3-5-7-8/h1-8H;3-7H,1-2H3/q-1;/p+1.
What are the key properties of dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide?
dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide has a molecular weight of 1001.47 g/mol, XLogP of 10.92, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)azanium;tetrakis(1,3,4,5,6-pentafluoronaphthalen-2-yl)boranuide is sourced from PubChem (CID 164564276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).