2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C24H11BF15- — CID 101070822

IUPAC2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC=CCC(C)C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H11BF15/c1-3-4-6(2)5-25(7-10(26)16(32)22(38)17(33)11(7)27,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31/h3,6H,1,4-5H2,2H3/q-1
InChIKeyAIWPCUAZRIQZFH-UHFFFAOYSA-N
MW595.13 g/mol
LogP6.46
Rot. Bonds7

About 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide

2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 101070822) has the molecular formula C24H11BF15- and a molecular weight of 595.13 g/mol. Its IUPAC name is 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID101070822
Molecular FormulaC24H11BF15-
Molecular Weight595.13 g/mol
Exact Mass595.07
IUPAC Name2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC=CCC(C)C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H11BF15/c1-3-4-6(2)5-25(7-10(26)16(32)22(38)17(33)11(7)27,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31/h3,6H,1,4-5H2,2H3/q-1
InChIKeyAIWPCUAZRIQZFH-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 56.46
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 101070822) is 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C=CCC(C)C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is AIWPCUAZRIQZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11BF15/c1-3-4-6(2)5-25(7-10(26)16(32)22(38)17(33)11(7)27,8-12(28)18(34)23(39)19(35)13(8)29)9-14(30)20(36)24(40)21(37)15(9)31/h3,6H,1,4-5H2,2H3/q-1.
What are the key properties of 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 595.13 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-enyl-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 101070822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).