2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C28H25BF2N2 — CID 101387970

IUPAC2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1c3ccccc3c(C)c3ccccc13)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C28H25BF2N2/c1-16-14-18(3)32-27(16)26(28-17(2)15-19(4)33(28)29(32,30)31)25-23-12-8-6-10-21(23)20(5)22-11-7-9-13-24(22)25/h6-15H,1-5H3
InChIKeyBJXFDCSIEDGAMO-UHFFFAOYSA-N
MW438.33 g/mol
LogP7.15
Rot. Bonds1

About 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 101387970) has the molecular formula C28H25BF2N2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID101387970
Molecular FormulaC28H25BF2N2
Molecular Weight438.33 g/mol
Exact Mass438.21
IUPAC Name2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1c3ccccc3c(C)c3ccccc13)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C28H25BF2N2/c1-16-14-18(3)32-27(16)26(28-17(2)15-19(4)33(28)29(32,30)31)25-23-12-8-6-10-21(23)20(5)22-11-7-9-13-24(22)25/h6-15H,1-5H3
InChIKeyBJXFDCSIEDGAMO-UHFFFAOYSA-N
XLogP7.15
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 101387970) is 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(C)=[N+]2C1=C(c1c3ccccc3c(C)c3ccccc13)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is BJXFDCSIEDGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BF2N2/c1-16-14-18(3)32-27(16)26(28-17(2)15-19(4)33(28)29(32,30)31)25-23-12-8-6-10-21(23)20(5)22-11-7-9-13-24(22)25/h6-15H,1-5H3.
What are the key properties of 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 438.33 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,10,12-tetramethyl-8-(10-methylanthracen-9-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 101387970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).