bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide

C28H28BF10N — CID 139043120

IUPACbis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
SMILESCCCC#C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCCC[C@H]1[NH+]1CCCCC1
InChIInChI=1S/C28H27BF10N/c1-2-3-7-12-29(17-19(30)23(34)27(38)24(35)20(17)31,18-21(32)25(36)28(39)26(37)22(18)33)15-10-5-6-11-16(15)40-13-8-4-9-14-40/h15-16H,2-6,8-11,13-14H2,1H3/q-1/p+1/t15-,16-/m1/s1
InChIKeyDPRISXNTSZOVDM-HZPDHXFCSA-O
MW579.33 g/mol
LogP5.36
Rot. Bonds5

About bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide

bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide (PubChem CID 139043120) has the molecular formula C28H28BF10N and a molecular weight of 579.33 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
PubChem CID139043120
Molecular FormulaC28H28BF10N
Molecular Weight579.33 g/mol
Exact Mass579.22
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide
SMILESCCCC#C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCCC[C@H]1[NH+]1CCCCC1
InChIInChI=1S/C28H27BF10N/c1-2-3-7-12-29(17-19(30)23(34)27(38)24(35)20(17)31,18-21(32)25(36)28(39)26(37)22(18)33)15-10-5-6-11-16(15)40-13-8-4-9-14-40/h15-16H,2-6,8-11,13-14H2,1H3/q-1/p+1/t15-,16-/m1/s1
InChIKeyDPRISXNTSZOVDM-HZPDHXFCSA-O
XLogP5.36
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.33
LogP ≤ 55.36
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)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide (CID 139043120) is bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide is CCCC#C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCCC[C@H]1[NH+]1CCCCC1.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
The InChIKey is DPRISXNTSZOVDM-HZPDHXFCSA-O. The full InChI is InChI=1S/C28H27BF10N/c1-2-3-7-12-29(17-19(30)23(34)27(38)24(35)20(17)31,18-21(32)25(36)28(39)26(37)22(18)33)15-10-5-6-11-16(15)40-13-8-4-9-14-40/h15-16H,2-6,8-11,13-14H2,1H3/q-1/p+1/t15-,16-/m1/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide has a molecular weight of 579.33 g/mol, XLogP of 5.36, 5 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)-pent-1-ynyl-[(1R,2R)-2-piperidin-1-ium-1-ylcyclohexyl]boranuide is sourced from PubChem (CID 139043120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).