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

C23H27BF2N2O — CID 46243272

IUPAC4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol
SMILESCCC1=C(C)C2=C(c3ccc(O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C23H27BF2N2O/c1-7-19-13(3)22-21(17-9-11-18(29)12-10-17)23-14(4)20(8-2)16(6)28(23)24(25,26)27(22)15(19)5/h9-12,29H,7-8H2,1-6H3
InChIKeyIJNMBBDVVRNJMJ-UHFFFAOYSA-N
MW396.29 g/mol
LogP5.58
Rot. Bonds3

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

4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol (PubChem CID 46243272) has the molecular formula C23H27BF2N2O and a molecular weight of 396.29 g/mol. Its IUPAC name is 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol.

Molecular Properties

Compound Name4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol
PubChem CID46243272
Molecular FormulaC23H27BF2N2O
Molecular Weight396.29 g/mol
Exact Mass396.22
IUPAC Name4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol
SMILESCCC1=C(C)C2=C(c3ccc(O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C23H27BF2N2O/c1-7-19-13(3)22-21(17-9-11-18(29)12-10-17)23-14(4)20(8-2)16(6)28(23)24(25,26)27(22)15(19)5/h9-12,29H,7-8H2,1-6H3
InChIKeyIJNMBBDVVRNJMJ-UHFFFAOYSA-N
XLogP5.58
TPSA28.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.29
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
The IUPAC name of 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol (CID 46243272) is 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol.
What is the SMILES notation for 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
The canonical SMILES for 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol is CCC1=C(C)C2=C(c3ccc(O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
The InChIKey is IJNMBBDVVRNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BF2N2O/c1-7-19-13(3)22-21(17-9-11-18(29)12-10-17)23-14(4)20(8-2)16(6)28(23)24(25,26)27(22)15(19)5/h9-12,29H,7-8H2,1-6H3.
What are the key properties of 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol?
4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol has a molecular weight of 396.29 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenol is sourced from PubChem (CID 46243272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).