ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

C58H28BF32N — CID 22637912

About ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide

ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (PubChem CID 22637912) has the molecular formula C58H28BF32N and a molecular weight of 1357.62 g/mol. Its IUPAC name is ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

Molecular Properties

• Compound Name: ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
• PubChem CID: 22637912
• Molecular Formula: C58H28BF32N
• Molecular Weight: 1357.62 g/mol
• Exact Mass: 1357.18
• IUPAC Name: ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide
• SMILES: CCCCC(CC)CC[NH+](CC)c1c(F)c(C)c(F)c(F)c1F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F
• InChI: InChI=1S/C40BF28.C18H27F4N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-5-8-9-13(6-2)10-11-23(7-3)18-15(20)12(4)14(19)16(21)17(18)22/h;13H,5-11H2,1-4H3/q-1;/p+1
• InChIKey: DWCBBIAAVUALQV-UHFFFAOYSA-O
• XLogP: 16.27
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1357.62
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

The IUPAC name of ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide (CID 22637912) is ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide.

What is the SMILES notation for ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

The canonical SMILES for ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is CCCCC(CC)CC[NH+](CC)c1c(F)c(C)c(F)c(F)c1F.Fc1c(F)c(F)c2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(F)c34)c(F)c(F)c(F)c2c1F.

What is the InChIKey of ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

The InChIKey is DWCBBIAAVUALQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C40BF28.C18H27F4N/c42-13-1-5(21(50)37(66)33(13)62)17(46)29(58)25(54)9(1)41(10-2-6(18(47)30(59)26(10)55)22(51)38(67)34(63)14(2)43,11-3-7(19(48)31(60)27(11)56)23(52)39(68)35(64)15(3)44)12-4-8(20(49)32(61)28(12)57)24(53)40(69)36(65)16(4)45;1-5-8-9-13(6-2)10-11-23(7-3)18-15(20)12(4)14(19)16(21)17(18)22/h;13H,5-11H2,1-4H3/q-1;/p+1.

What are the key properties of ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide?

ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide has a molecular weight of 1357.62 g/mol, XLogP of 16.27, 13 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-(3-ethylheptyl)-(2,3,4,6-tetrafluoro-5-methylphenyl)azanium;tetrakis(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 22637912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).