3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one

C66H36B2F30N4O4 — CID 139189869

IUPAC3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one
SMILESO=C1N(Cc2ccccc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(c2c(F)c(F)c(F)c(F)c2F)=[N+]1C1CCCCC1.O=C1N(Cc2ccccc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(c2c(F)c(F)c(F)c(F)c2F)=[N+]1C1CCCCC1
InChIInChI=1S/2C33H18BF15N2O2/c2*35-17-14(18(36)24(42)29(47)23(17)41)32-51(13-9-5-2-6-10-13)33(52)50(11-12-7-3-1-4-8-12)34(53-32,15-19(37)25(43)30(48)26(44)20(15)38)16-21(39)27(45)31(49)28(46)22(16)40/h2*1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyZBEKFNVJSOGAIX-UHFFFAOYSA-N
MW1540.60 g/mol
LogP15.55
Rot. Bonds12

About 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one

3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one (PubChem CID 139189869) has the molecular formula C66H36B2F30N4O4 and a molecular weight of 1540.60 g/mol. Its IUPAC name is 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one.

Molecular Properties

Compound Name3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one
PubChem CID139189869
Molecular FormulaC66H36B2F30N4O4
Molecular Weight1540.60 g/mol
Exact Mass1540.24
IUPAC Name3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one
SMILESO=C1N(Cc2ccccc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(c2c(F)c(F)c(F)c(F)c2F)=[N+]1C1CCCCC1.O=C1N(Cc2ccccc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(c2c(F)c(F)c(F)c(F)c2F)=[N+]1C1CCCCC1
InChIInChI=1S/2C33H18BF15N2O2/c2*35-17-14(18(36)24(42)29(47)23(17)41)32-51(13-9-5-2-6-10-13)33(52)50(11-12-7-3-1-4-8-12)34(53-32,15-19(37)25(43)30(48)26(44)20(15)38)16-21(39)27(45)31(49)28(46)22(16)40/h2*1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyZBEKFNVJSOGAIX-UHFFFAOYSA-N
XLogP15.55
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.60
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one with MolForge

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Related Compounds

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9-benzyl-3-cycloheptyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964952
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(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one?
The IUPAC name of 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one (CID 139189869) is 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one.
What is the SMILES notation for 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one?
The canonical SMILES for 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one is O=C1N(Cc2ccccc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(c2c(F)c(F)c(F)c(F)c2F)=[N+]1C1CCCCC1.O=C1N(Cc2ccccc2)[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)OC(c2c(F)c(F)c(F)c(F)c2F)=[N+]1C1CCCCC1.
What is the InChIKey of 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one?
The InChIKey is ZBEKFNVJSOGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H18BF15N2O2/c2*35-17-14(18(36)24(42)29(47)23(17)41)32-51(13-9-5-2-6-10-13)33(52)50(11-12-7-3-1-4-8-12)34(53-32,15-19(37)25(43)30(48)26(44)20(15)38)16-21(39)27(45)31(49)28(46)22(16)40/h2*1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one?
3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one has a molecular weight of 1540.60 g/mol, XLogP of 15.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-cyclohexyl-2,2,6-tris(2,3,4,5,6-pentafluorophenyl)-1-oxa-3-aza-5-azonia-2-boranuidacyclohex-5-en-4-one is sourced from PubChem (CID 139189869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).