bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide

C30H24BF10N — CID 139109542

IUPACbis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide
SMILESFc1c(F)c(F)c([B-](C#Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)[C@H]2CCC[C@@H]2[NH+]2CCCCC2)c(F)c1F
InChIInChI=1S/C30H23BF10N/c32-21-19(22(33)26(37)29(40)25(21)36)31(13-12-16-8-3-1-4-9-16,20-23(34)27(38)30(41)28(39)24(20)35)17-10-7-11-18(17)42-14-5-2-6-15-42/h1,3-4,8-9,17-18H,2,5-7,10-11,14-15H2/q-1/p+1/t17-,18-/m0/s1
InChIKeyBNTPGOCYNGNLQA-ROUUACIJSA-O
MW599.32 g/mol
LogP5.22
Rot. Bonds4

About bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide

bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide (PubChem CID 139109542) has the molecular formula C30H24BF10N and a molecular weight of 599.32 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide
PubChem CID139109542
Molecular FormulaC30H24BF10N
Molecular Weight599.32 g/mol
Exact Mass599.18
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide
SMILESFc1c(F)c(F)c([B-](C#Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)[C@H]2CCC[C@@H]2[NH+]2CCCCC2)c(F)c1F
InChIInChI=1S/C30H23BF10N/c32-21-19(22(33)26(37)29(40)25(21)36)31(13-12-16-8-3-1-4-9-16,20-23(34)27(38)30(41)28(39)24(20)35)17-10-7-11-18(17)42-14-5-2-6-15-42/h1,3-4,8-9,17-18H,2,5-7,10-11,14-15H2/q-1/p+1/t17-,18-/m0/s1
InChIKeyBNTPGOCYNGNLQA-ROUUACIJSA-O
XLogP5.22
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.32
LogP ≤ 55.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide (CID 139109542) is bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide is Fc1c(F)c(F)c([B-](C#Cc2ccccc2)(c2c(F)c(F)c(F)c(F)c2F)[C@H]2CCC[C@@H]2[NH+]2CCCCC2)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide?
The InChIKey is BNTPGOCYNGNLQA-ROUUACIJSA-O. The full InChI is InChI=1S/C30H23BF10N/c32-21-19(22(33)26(37)29(40)25(21)36)31(13-12-16-8-3-1-4-9-16,20-23(34)27(38)30(41)28(39)24(20)35)17-10-7-11-18(17)42-14-5-2-6-15-42/h1,3-4,8-9,17-18H,2,5-7,10-11,14-15H2/q-1/p+1/t17-,18-/m0/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide has a molecular weight of 599.32 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-(2-phenylethynyl)-[(1S,2S)-2-piperidin-1-ium-1-ylcyclopentyl]boranuide is sourced from PubChem (CID 139109542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).