5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C27H17BCl2F2N2 — CID 139094917

IUPAC5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(cc(Cl)c2-c2ccccc2)C(c2ccccc2)=C2C=C(Cl)C(c3ccccc3)=[N+]21
InChIInChI=1S/C27H17BCl2F2N2/c29-21-16-23-25(18-10-4-1-5-11-18)24-17-22(30)27(20-14-8-3-9-15-20)34(24)28(31,32)33(23)26(21)19-12-6-2-7-13-19/h1-17H
InChIKeyAAUFTGXSIWFFBH-UHFFFAOYSA-N
MW489.16 g/mol
LogP7.44
Rot. Bonds3

About 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139094917) has the molecular formula C27H17BCl2F2N2 and a molecular weight of 489.16 g/mol. Its IUPAC name is 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139094917
Molecular FormulaC27H17BCl2F2N2
Molecular Weight489.16 g/mol
Exact Mass488.08
IUPAC Name5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(cc(Cl)c2-c2ccccc2)C(c2ccccc2)=C2C=C(Cl)C(c3ccccc3)=[N+]21
InChIInChI=1S/C27H17BCl2F2N2/c29-21-16-23-25(18-10-4-1-5-11-18)24-17-22(30)27(20-14-8-3-9-15-20)34(24)28(31,32)33(23)26(21)19-12-6-2-7-13-19/h1-17H
InChIKeyAAUFTGXSIWFFBH-UHFFFAOYSA-N
XLogP7.44
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.16
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139094917) is 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-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 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is F[B-]1(F)n2c(cc(Cl)c2-c2ccccc2)C(c2ccccc2)=C2C=C(Cl)C(c3ccccc3)=[N+]21.
What is the InChIKey of 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is AAUFTGXSIWFFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BCl2F2N2/c29-21-16-23-25(18-10-4-1-5-11-18)24-17-22(30)27(20-14-8-3-9-15-20)34(24)28(31,32)33(23)26(21)19-12-6-2-7-13-19/h1-17H.
What are the key properties of 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 489.16 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dichloro-2,2-difluoro-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139094917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).