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

C23H15BF2N2 — CID 139043306

IUPAC8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2cccc2C(c2c3ccccc3cc3ccccc23)=C2C=CC=[N+]21
InChIInChI=1S/C23H15BF2N2/c25-24(26)27-13-5-11-20(27)23(21-12-6-14-28(21)24)22-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)22/h1-15H
InChIKeyJIOLGWULXARAMB-UHFFFAOYSA-N
MW368.20 g/mol
LogP5.44
Rot. Bonds1

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

8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139043306) has the molecular formula C23H15BF2N2 and a molecular weight of 368.20 g/mol. Its IUPAC name is 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139043306
Molecular FormulaC23H15BF2N2
Molecular Weight368.20 g/mol
Exact Mass368.13
IUPAC Name8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2cccc2C(c2c3ccccc3cc3ccccc23)=C2C=CC=[N+]21
InChIInChI=1S/C23H15BF2N2/c25-24(26)27-13-5-11-20(27)23(21-12-6-14-28(21)24)22-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)22/h1-15H
InChIKeyJIOLGWULXARAMB-UHFFFAOYSA-N
XLogP5.44
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.20
LogP ≤ 55.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139043306) is 8-anthracen-9-yl-2,2-difluoro-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 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2cccc2C(c2c3ccccc3cc3ccccc23)=C2C=CC=[N+]21.
What is the InChIKey of 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is JIOLGWULXARAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BF2N2/c25-24(26)27-13-5-11-20(27)23(21-12-6-14-28(21)24)22-18-9-3-1-7-16(18)15-17-8-2-4-10-19(17)22/h1-15H.
What are the key properties of 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 368.20 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anthracen-9-yl-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139043306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).