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

C51H35BF2N2 — CID 102596632

IUPAC2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(c2ccccc2)=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=[N+]21
InChIInChI=1S/C51H35BF2N2/c53-52(54)55-48(41-32-18-6-19-33-41)43(36-22-8-1-9-23-36)45(38-26-12-3-13-27-38)50(55)47(40-30-16-5-17-31-40)51-46(39-28-14-4-15-29-39)44(37-24-10-2-11-25-37)49(56(51)52)42-34-20-7-21-35-42/h1-35H
InChIKeyYTJXLYOTVRIDAX-UHFFFAOYSA-N
MW724.66 g/mol
LogP12.61
Rot. Bonds7

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

2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 102596632) has the molecular formula C51H35BF2N2 and a molecular weight of 724.66 g/mol. Its IUPAC name is 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-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-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID102596632
Molecular FormulaC51H35BF2N2
Molecular Weight724.66 g/mol
Exact Mass724.29
IUPAC Name2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESF[B-]1(F)n2c(c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(c2ccccc2)=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=[N+]21
InChIInChI=1S/C51H35BF2N2/c53-52(54)55-48(41-32-18-6-19-33-41)43(36-22-8-1-9-23-36)45(38-26-12-3-13-27-38)50(55)47(40-30-16-5-17-31-40)51-46(39-28-14-4-15-29-39)44(37-24-10-2-11-25-37)49(56(51)52)42-34-20-7-21-35-42/h1-35H
InChIKeyYTJXLYOTVRIDAX-UHFFFAOYSA-N
XLogP12.61
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.66
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-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 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-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-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 102596632) is 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-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-4,5,6,8,10,11,12-heptakis-phenyl-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-4,5,6,8,10,11,12-heptakis-phenyl-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(c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(c2ccccc2)=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=[N+]21.
What is the InChIKey of 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is YTJXLYOTVRIDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35BF2N2/c53-52(54)55-48(41-32-18-6-19-33-41)43(36-22-8-1-9-23-36)45(38-26-12-3-13-27-38)50(55)47(40-30-16-5-17-31-40)51-46(39-28-14-4-15-29-39)44(37-24-10-2-11-25-37)49(56(51)52)42-34-20-7-21-35-42/h1-35H.
What are the key properties of 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 724.66 g/mol, XLogP of 12.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,5,6,8,10,11,12-heptakis-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 102596632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).