4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol

C25H29BF2N2O — CID 134150152

IUPAC4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol
SMILESCCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H29BF2N2O/c1-7-21-15(3)24-17(5)25-16(4)22(8-2)23(14-11-19-9-12-20(31)13-10-19)30(25)26(27,28)29(24)18(21)6/h9-14,31H,7-8H2,1-6H3/b14-11+
InChIKeyLJKRNESOLUQXQG-SDNWHVSQSA-N
MW422.33 g/mol
LogP6.25
Rot. Bonds4

About 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol

4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol (PubChem CID 134150152) has the molecular formula C25H29BF2N2O and a molecular weight of 422.33 g/mol. Its IUPAC name is 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol
PubChem CID134150152
Molecular FormulaC25H29BF2N2O
Molecular Weight422.33 g/mol
Exact Mass422.23
IUPAC Name4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol
SMILESCCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1
InChIInChI=1S/C25H29BF2N2O/c1-7-21-15(3)24-17(5)25-16(4)22(8-2)23(14-11-19-9-12-20(31)13-10-19)30(25)26(27,28)29(24)18(21)6/h9-14,31H,7-8H2,1-6H3/b14-11+
InChIKeyLJKRNESOLUQXQG-SDNWHVSQSA-N
XLogP6.25
TPSA28.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.33
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
The IUPAC name of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol (CID 134150152) is 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol is CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
The InChIKey is LJKRNESOLUQXQG-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H29BF2N2O/c1-7-21-15(3)24-17(5)25-16(4)22(8-2)23(14-11-19-9-12-20(31)13-10-19)30(25)26(27,28)29(24)18(21)6/h9-14,31H,7-8H2,1-6H3/b14-11+.
What are the key properties of 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol?
4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol has a molecular weight of 422.33 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenol is sourced from PubChem (CID 134150152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).