2-[[4-(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)phenyl]iminomethyl]phenol

C26H24BF2N3O — CID 139085811

IUPAC2-[[4-(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)phenyl]iminomethyl]phenol
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(/N=C/c3ccccc3O)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C26H24BF2N3O/c1-16-13-18(3)31-25(16)24(26-17(2)14-19(4)32(26)27(31,28)29)20-9-11-22(12-10-20)30-15-21-7-5-6-8-23(21)33/h5-15,33H,1-4H3/b30-15+
InChIKeyHFFKRNQQTJGKFK-FJEPWZHXSA-N
MW443.31 g/mol
LogP5.99
Rot. Bonds3

About 2-[[4-(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)phenyl]iminomethyl]phenol

2-[[4-(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)phenyl]iminomethyl]phenol (PubChem CID 139085811) has the molecular formula C26H24BF2N3O and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-[[4-(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)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-(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)phenyl]iminomethyl]phenol
PubChem CID139085811
Molecular FormulaC26H24BF2N3O
Molecular Weight443.31 g/mol
Exact Mass443.20
IUPAC Name2-[[4-(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)phenyl]iminomethyl]phenol
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(/N=C/c3ccccc3O)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C26H24BF2N3O/c1-16-13-18(3)31-25(16)24(26-17(2)14-19(4)32(26)27(31,28)29)20-9-11-22(12-10-20)30-15-21-7-5-6-8-23(21)33/h5-15,33H,1-4H3/b30-15+
InChIKeyHFFKRNQQTJGKFK-FJEPWZHXSA-N
XLogP5.99
TPSA40.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(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)phenyl]iminomethyl]phenol?
The IUPAC name of 2-[[4-(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)phenyl]iminomethyl]phenol (CID 139085811) is 2-[[4-(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)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-(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)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-(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)phenyl]iminomethyl]phenol is CC1=CC(C)=[N+]2C1=C(c1ccc(/N=C/c3ccccc3O)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 2-[[4-(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)phenyl]iminomethyl]phenol?
The InChIKey is HFFKRNQQTJGKFK-FJEPWZHXSA-N. The full InChI is InChI=1S/C26H24BF2N3O/c1-16-13-18(3)31-25(16)24(26-17(2)14-19(4)32(26)27(31,28)29)20-9-11-22(12-10-20)30-15-21-7-5-6-8-23(21)33/h5-15,33H,1-4H3/b30-15+.
What are the key properties of 2-[[4-(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)phenyl]iminomethyl]phenol?
2-[[4-(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)phenyl]iminomethyl]phenol has a molecular weight of 443.31 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(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)phenyl]iminomethyl]phenol is sourced from PubChem (CID 139085811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).