2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C54H41BF2N2O — CID 174069959

IUPAC2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccccc1C1=C2C(c3ccc(-c4ccccc4)cc3)=CC(c3ccc(C)cc3)=[N+]2[B-](F)(F)n2c(-c3ccc(C)cc3)cc(-c3ccc(-c4ccccc4)cc3)c21
InChIInChI=1S/C54H41BF2N2O/c1-36-18-22-44(23-19-36)49-34-47(42-30-26-40(27-31-42)38-12-6-4-7-13-38)53-52(46-16-10-11-17-51(46)60-3)54-48(43-32-28-41(29-33-43)39-14-8-5-9-15-39)35-50(45-24-20-37(2)21-25-45)59(54)55(56,57)58(49)53/h4-35H,1-3H3
InChIKeyIFCRIIUKMBRDCY-UHFFFAOYSA-N
MW782.74 g/mol
LogP13.38
Rot. Bonds8

About 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 174069959) has the molecular formula C54H41BF2N2O and a molecular weight of 782.74 g/mol. Its IUPAC name is 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-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-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID174069959
Molecular FormulaC54H41BF2N2O
Molecular Weight782.74 g/mol
Exact Mass782.33
IUPAC Name2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccccc1C1=C2C(c3ccc(-c4ccccc4)cc3)=CC(c3ccc(C)cc3)=[N+]2[B-](F)(F)n2c(-c3ccc(C)cc3)cc(-c3ccc(-c4ccccc4)cc3)c21
InChIInChI=1S/C54H41BF2N2O/c1-36-18-22-44(23-19-36)49-34-47(42-30-26-40(27-31-42)38-12-6-4-7-13-38)53-52(46-16-10-11-17-51(46)60-3)54-48(43-32-28-41(29-33-43)39-14-8-5-9-15-39)35-50(45-24-20-37(2)21-25-45)59(54)55(56,57)58(49)53/h4-35H,1-3H3
InChIKeyIFCRIIUKMBRDCY-UHFFFAOYSA-N
XLogP13.38
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-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-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-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-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 174069959) is 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-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-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-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-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccccc1C1=C2C(c3ccc(-c4ccccc4)cc3)=CC(c3ccc(C)cc3)=[N+]2[B-](F)(F)n2c(-c3ccc(C)cc3)cc(-c3ccc(-c4ccccc4)cc3)c21.
What is the InChIKey of 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is IFCRIIUKMBRDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41BF2N2O/c1-36-18-22-44(23-19-36)49-34-47(42-30-26-40(27-31-42)38-12-6-4-7-13-38)53-52(46-16-10-11-17-51(46)60-3)54-48(43-32-28-41(29-33-43)39-14-8-5-9-15-39)35-50(45-24-20-37(2)21-25-45)59(54)55(56,57)58(49)53/h4-35H,1-3H3.
What are the key properties of 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 782.74 g/mol, XLogP of 13.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 174069959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).