methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide

C41H14BF20N — CID 175694435

IUPACmethylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide
SMILESC[NH3+].Fc1ccc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)ccc34)(c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C40H8BF20.CH5N/c42-13-5-1-9-17(25(13)46)29(50)37(58)33(54)21(9)41(22-10-2-6-14(43)26(47)18(10)30(51)38(59)34(22)55,23-11-3-7-15(44)27(48)19(11)31(52)39(60)35(23)56)24-12-4-8-16(45)28(49)20(12)32(53)40(61)36(24)57;1-2/h1-8H;2H2,1H3/q-1;/p+1
InChIKeyJIKBEPMXCYDPRI-UHFFFAOYSA-O
MW911.34 g/mol
LogP9.32
Rot. Bonds4

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

methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide (PubChem CID 175694435) has the molecular formula C41H14BF20N and a molecular weight of 911.34 g/mol. Its IUPAC name is methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide.

Molecular Properties

Compound Namemethylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide
PubChem CID175694435
Molecular FormulaC41H14BF20N
Molecular Weight911.34 g/mol
Exact Mass911.09
IUPAC Namemethylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide
SMILESC[NH3+].Fc1ccc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)ccc34)(c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C40H8BF20.CH5N/c42-13-5-1-9-17(25(13)46)29(50)37(58)33(54)21(9)41(22-10-2-6-14(43)26(47)18(10)30(51)38(59)34(22)55,23-11-3-7-15(44)27(48)19(11)31(52)39(60)35(23)56)24-12-4-8-16(45)28(49)20(12)32(53)40(61)36(24)57;1-2/h1-8H;2H2,1H3/q-1;/p+1
InChIKeyJIKBEPMXCYDPRI-UHFFFAOYSA-O
XLogP9.32
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.34
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide?
The IUPAC name of methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide (CID 175694435) is methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide.
What is the SMILES notation for methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide?
The canonical SMILES for methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide is C[NH3+].Fc1ccc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)ccc34)(c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c3c(F)c(F)c(F)c4c(F)c(F)ccc34)c(F)c(F)c(F)c2c1F.
What is the InChIKey of methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide?
The InChIKey is JIKBEPMXCYDPRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H8BF20.CH5N/c42-13-5-1-9-17(25(13)46)29(50)37(58)33(54)21(9)41(22-10-2-6-14(43)26(47)18(10)30(51)38(59)34(22)55,23-11-3-7-15(44)27(48)19(11)31(52)39(60)35(23)56)24-12-4-8-16(45)28(49)20(12)32(53)40(61)36(24)57;1-2/h1-8H;2H2,1H3/q-1;/p+1.
What are the key properties of methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide?
methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide has a molecular weight of 911.34 g/mol, XLogP of 9.32, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methylazanium;tetrakis(2,3,4,5,6-pentafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 175694435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).