(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide

C63H24BF30N — CID 22637736

IUPAC(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide
SMILESCCC[NH+](CC)c1ccc(F)cc1F.Fc1cc2c(c(F)c1F)-c1c(F)c(F)c(F)c(F)c1C2[B-](C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)(C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C52H8BF28.C11H15F2N/c54-9-1-5-13(33(62)29(9)58)17-21(41(70)49(78)45(74)37(17)66)25(5)53(26-6-2-10(55)30(59)34(63)14(6)18-22(26)42(71)50(79)46(75)38(18)67,27-7-3-11(56)31(60)35(64)15(7)19-23(27)43(72)51(80)47(76)39(19)68)28-8-4-12(57)32(61)36(65)16(8)20-24(28)44(73)52(81)48(77)40(20)69;1-3-7-14(4-2)11-6-5-9(12)8-10(11)13/h1-4,25-28H;5-6,8H,3-4,7H2,1-2H3/q-1;/p+1
InChIKeyQZIULVAGOZPEAD-UHFFFAOYSA-O
MW1375.64 g/mol
LogP18.65
Rot. Bonds8

About (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide

(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide (PubChem CID 22637736) has the molecular formula C63H24BF30N and a molecular weight of 1375.64 g/mol. Its IUPAC name is (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide.

Molecular Properties

Compound Name(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide
PubChem CID22637736
Molecular FormulaC63H24BF30N
Molecular Weight1375.64 g/mol
Exact Mass1375.15
IUPAC Name(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide
SMILESCCC[NH+](CC)c1ccc(F)cc1F.Fc1cc2c(c(F)c1F)-c1c(F)c(F)c(F)c(F)c1C2[B-](C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)(C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C52H8BF28.C11H15F2N/c54-9-1-5-13(33(62)29(9)58)17-21(41(70)49(78)45(74)37(17)66)25(5)53(26-6-2-10(55)30(59)34(63)14(6)18-22(26)42(71)50(79)46(75)38(18)67,27-7-3-11(56)31(60)35(64)15(7)19-23(27)43(72)51(80)47(76)39(19)68)28-8-4-12(57)32(61)36(65)16(8)20-24(28)44(73)52(81)48(77)40(20)69;1-3-7-14(4-2)11-6-5-9(12)8-10(11)13/h1-4,25-28H;5-6,8H,3-4,7H2,1-2H3/q-1;/p+1
InChIKeyQZIULVAGOZPEAD-UHFFFAOYSA-O
XLogP18.65
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001375.64
LogP ≤ 518.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

(2,4-difluorophenyl)-(fluoromethyl)-propylazanium
CID 23123513
(2,4-difluorophenyl)-ethyl-(fluoromethyl)azanium
CID 23123674
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
3-ethylheptyl-(5-ethyl-2-methyloctyl)-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]azanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)alumanuide
CID 22638269
(2,5-difluorophenyl)-(1,1,2,2,2-pentafluoroethyl)-propylazanium
CID 23123171
(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637379
2,4-difluoro-1-(4-propylcyclohexyl)benzene
CID 20677019
(2,5-difluorophenyl)-dimethyl-propylazanium
CID 173158771
1,2,3,4,6-pentafluoro-10-(2,3,4,5,6-pentafluorophenyl)-9-(2,3,5,6-tetrafluorophenyl)anthracene
CID 88877500
1-(4-ethylphenyl)-4-[4-(4-ethylphenyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
CID 21134485
9-(2,4-difluorophenyl)-1,2,3,4-tetrafluoro-10-phenylanthracene
CID 87429066
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 21353283

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide?
The IUPAC name of (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide (CID 22637736) is (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide.
What is the SMILES notation for (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide?
The canonical SMILES for (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide is CCC[NH+](CC)c1ccc(F)cc1F.Fc1cc2c(c(F)c1F)-c1c(F)c(F)c(F)c(F)c1C2[B-](C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)(C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21)C1c2cc(F)c(F)c(F)c2-c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide?
The InChIKey is QZIULVAGOZPEAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H8BF28.C11H15F2N/c54-9-1-5-13(33(62)29(9)58)17-21(41(70)49(78)45(74)37(17)66)25(5)53(26-6-2-10(55)30(59)34(63)14(6)18-22(26)42(71)50(79)46(75)38(18)67,27-7-3-11(56)31(60)35(64)15(7)19-23(27)43(72)51(80)47(76)39(19)68)28-8-4-12(57)32(61)36(65)16(8)20-24(28)44(73)52(81)48(77)40(20)69;1-3-7-14(4-2)11-6-5-9(12)8-10(11)13/h1-4,25-28H;5-6,8H,3-4,7H2,1-2H3/q-1;/p+1.
What are the key properties of (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide?
(2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide has a molecular weight of 1375.64 g/mol, XLogP of 18.65, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-ethyl-propylazanium;tetrakis(1,2,3,4,5,6,7-heptafluoro-9H-fluoren-9-yl)boranuide is sourced from PubChem (CID 22637736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).