bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane

C48H44B2F20N2 — CID 139173015

IUPACbis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane
SMILESC/C(=C\N1C(C)(C)CCCC1(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C/C(=C\N1C(C)(C)CCCC1(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C24H22BF10N/c2*1-10(9-36-23(2,3)7-6-8-24(36,4)5)25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h2*9H,6-8H2,1-5H3/b2*10-9+
InChIKeyNIETWTFEPBSAAF-FJEDDJBMSA-N
MW1050.48 g/mol
LogP12.35
Rot. Bonds8

About bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane

bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane (PubChem CID 139173015) has the molecular formula C48H44B2F20N2 and a molecular weight of 1050.48 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane
PubChem CID139173015
Molecular FormulaC48H44B2F20N2
Molecular Weight1050.48 g/mol
Exact Mass1050.34
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane
SMILESC/C(=C\N1C(C)(C)CCCC1(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C/C(=C\N1C(C)(C)CCCC1(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/2C24H22BF10N/c2*1-10(9-36-23(2,3)7-6-8-24(36,4)5)25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h2*9H,6-8H2,1-5H3/b2*10-9+
InChIKeyNIETWTFEPBSAAF-FJEDDJBMSA-N
XLogP12.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.48
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane (CID 139173015) is bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane is C/C(=C\N1C(C)(C)CCCC1(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C/C(=C\N1C(C)(C)CCCC1(C)C)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane?
The InChIKey is NIETWTFEPBSAAF-FJEDDJBMSA-N. The full InChI is InChI=1S/2C24H22BF10N/c2*1-10(9-36-23(2,3)7-6-8-24(36,4)5)25(11-13(26)17(30)21(34)18(31)14(11)27)12-15(28)19(32)22(35)20(33)16(12)29/h2*9H,6-8H2,1-5H3/b2*10-9+.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane?
bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane has a molecular weight of 1050.48 g/mol, XLogP of 12.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-[(Z)-1-(2,2,6,6-tetramethylpiperidin-1-yl)prop-1-en-2-yl]borane is sourced from PubChem (CID 139173015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).