1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C41H20BF20I-2 — CID 159013922

IUPAC1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCc1ccc([I-]c2ccc(C(C)C)cc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C17H20I/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4-14-5-9-16(10-6-14)18-17-11-7-15(8-12-17)13(2)3/h;5-13H,4H2,1-3H3/q2*-1
InChIKeyCRQDHQOZBZSCJQ-UHFFFAOYSA-N
MW1030.29 g/mol
LogP7.35
Rot. Bonds8

About 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 159013922) has the molecular formula C41H20BF20I-2 and a molecular weight of 1030.29 g/mol. Its IUPAC name is 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID159013922
Molecular FormulaC41H20BF20I-2
Molecular Weight1030.29 g/mol
Exact Mass1030.04
IUPAC Name1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCCc1ccc([I-]c2ccc(C(C)C)cc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C24BF20.C17H20I/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4-14-5-9-16(10-6-14)18-17-11-7-15(8-12-17)13(2)3/h;5-13H,4H2,1-3H3/q2*-1
InChIKeyCRQDHQOZBZSCJQ-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.29
LogP ≤ 57.35
H-Bond Donors ≤ 50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 159013922) is 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCc1ccc([I-]c2ccc(C(C)C)cc2)cc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(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 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is CRQDHQOZBZSCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C17H20I/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;1-4-14-5-9-16(10-6-14)18-17-11-7-15(8-12-17)13(2)3/h;5-13H,4H2,1-3H3/q2*-1.
What are the key properties of 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?
1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1030.29 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 159013922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).