4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)

C61H50B2F30N2 — CID 87792210

IUPAC4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)
SMILESCCCCCCCCCCCC1N=CNC1CCCCCCCCCCC.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C25H50N2.2C18BF15/c1-3-5-7-9-11-13-15-17-19-21-24-25(27-23-26-24)22-20-18-16-14-12-10-8-6-4-2;2*20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25/h23-25H,3-22H2,1-2H3,(H,26,27);;
InChIKeyDLLSFRXUQJKHBJ-UHFFFAOYSA-N
MW1402.65 g/mol
LogP16.78
Rot. Bonds26

About 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)

4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) (PubChem CID 87792210) has the molecular formula C61H50B2F30N2 and a molecular weight of 1402.65 g/mol. Its IUPAC name is 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane).

Molecular Properties

Compound Name4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)
PubChem CID87792210
Molecular FormulaC61H50B2F30N2
Molecular Weight1402.65 g/mol
Exact Mass1402.37
IUPAC Name4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)
SMILESCCCCCCCCCCCC1N=CNC1CCCCCCCCCCC.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C25H50N2.2C18BF15/c1-3-5-7-9-11-13-15-17-19-21-24-25(27-23-26-24)22-20-18-16-14-12-10-8-6-4-2;2*20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25/h23-25H,3-22H2,1-2H3,(H,26,27);;
InChIKeyDLLSFRXUQJKHBJ-UHFFFAOYSA-N
XLogP16.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001402.65
LogP ≤ 516.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?
The IUPAC name of 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) (CID 87792210) is 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane).
What is the SMILES notation for 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?
The canonical SMILES for 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) is CCCCCCCCCCCC1N=CNC1CCCCCCCCCCC.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?
The InChIKey is DLLSFRXUQJKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2.2C18BF15/c1-3-5-7-9-11-13-15-17-19-21-24-25(27-23-26-24)22-20-18-16-14-12-10-8-6-4-2;2*20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25/h23-25H,3-22H2,1-2H3,(H,26,27);;.
What are the key properties of 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane)?
4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) has a molecular weight of 1402.65 g/mol, XLogP of 16.78, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(undecyl)-4,5-dihydro-1H-imidazole;bis(tris(2,3,4,5,6-pentafluorophenyl)borane) is sourced from PubChem (CID 87792210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).