dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide

C62H36BF32N — CID 22637524

About dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide

dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide (PubChem CID 22637524) has the molecular formula C62H36BF32N and a molecular weight of 1413.72 g/mol. Its IUPAC name is dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide.

Molecular Properties

• Compound Name: dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide
• PubChem CID: 22637524
• Molecular Formula: C62H36BF32N
• Molecular Weight: 1413.72 g/mol
• Exact Mass: 1413.24
• IUPAC Name: dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide
• SMILES: CCC[NH+](CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.CCc1c(F)c(F)c(F)c2c(F)c(F)c(F)c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(CC)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(CC)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(CC)c34)c12
• InChI: InChI=1S/C48H20BF24.C14H15F8N/c1-5-9-13-17(29(54)41(66)25(9)50)33(58)45(70)37(62)21(13)49(22-14-10(6-2)26(51)42(67)30(55)18(14)34(59)46(71)38(22)63,23-15-11(7-3)27(52)43(68)31(56)19(15)35(60)47(72)39(23)64)24-16-12(8-4)28(53)44(69)32(57)20(16)36(61)48(73)40(24)65;1-3-5-23(6-4-2)9-7-8(15)11(16)10(12(9)17)13(18,19)14(20,21)22/h5-8H2,1-4H3;7H,3-6H2,1-2H3/q-1;/p+1
• InChIKey: UYBVLIKGBQKRQQ-UHFFFAOYSA-O
• XLogP: 17.36
• TPSA: 4.44 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.72
LogP ≤ 5	17.36
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?

The IUPAC name of dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide (CID 22637524) is dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide.

What is the SMILES notation for dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?

The canonical SMILES for dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide is CCC[NH+](CCC)c1cc(F)c(F)c(C(F)(F)C(F)(F)F)c1F.CCc1c(F)c(F)c(F)c2c(F)c(F)c(F)c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(CC)c34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(CC)c34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)c(CC)c34)c12.

What is the InChIKey of dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?

The InChIKey is UYBVLIKGBQKRQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H20BF24.C14H15F8N/c1-5-9-13-17(29(54)41(66)25(9)50)33(58)45(70)37(62)21(13)49(22-14-10(6-2)26(51)42(67)30(55)18(14)34(59)46(71)38(22)63,23-15-11(7-3)27(52)43(68)31(56)19(15)35(60)47(72)39(23)64)24-16-12(8-4)28(53)44(69)32(57)20(16)36(61)48(73)40(24)65;1-3-5-23(6-4-2)9-7-8(15)11(16)10(12(9)17)13(18,19)14(20,21)22/h5-8H2,1-4H3;7H,3-6H2,1-2H3/q-1;/p+1.

What are the key properties of dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?

dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide has a molecular weight of 1413.72 g/mol, XLogP of 17.36, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dipropyl-[2,4,5-trifluoro-3-(1,1,2,2,2-pentafluoroethyl)phenyl]azanium;tetrakis(8-ethyl-2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 22637524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).