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

C44H37BF2N2O — CID 158620347

IUPAC2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccccc1C1=C2C(c3ccc(C)cc3)=CC(c3ccc(C)cc3)=[N+]2[B-](F)(F)n2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c21
InChIInChI=1S/C44H37BF2N2O/c1-28-10-18-32(19-11-28)37-26-39(34-22-14-30(3)15-23-34)48-43(37)42(36-8-6-7-9-41(36)50-5)44-38(33-20-12-29(2)13-21-33)27-40(49(44)45(48,46)47)35-24-16-31(4)17-25-35/h6-27H,1-5H3
InChIKeyPOUFHCIQJQEYHB-UHFFFAOYSA-N
MW658.60 g/mol
LogP10.66
Rot. Bonds6

About 2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 158620347) has the molecular formula C44H37BF2N2O and a molecular weight of 658.60 g/mol. Its IUPAC name is 2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID158620347
Molecular FormulaC44H37BF2N2O
Molecular Weight658.60 g/mol
Exact Mass658.30
IUPAC Name2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccccc1C1=C2C(c3ccc(C)cc3)=CC(c3ccc(C)cc3)=[N+]2[B-](F)(F)n2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c21
InChIInChI=1S/C44H37BF2N2O/c1-28-10-18-32(19-11-28)37-26-39(34-22-14-30(3)15-23-34)48-43(37)42(36-8-6-7-9-41(36)50-5)44-38(33-20-12-29(2)13-21-33)27-40(49(44)45(48,46)47)35-24-16-31(4)17-25-35/h6-27H,1-5H3
InChIKeyPOUFHCIQJQEYHB-UHFFFAOYSA-N
XLogP10.66
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.60
LogP ≤ 510.66
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)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 158620347) is 2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccccc1C1=C2C(c3ccc(C)cc3)=CC(c3ccc(C)cc3)=[N+]2[B-](F)(F)n2c(-c3ccc(C)cc3)cc(-c3ccc(C)cc3)c21.
What is the InChIKey of 2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is POUFHCIQJQEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BF2N2O/c1-28-10-18-32(19-11-28)37-26-39(34-22-14-30(3)15-23-34)48-43(37)42(36-8-6-7-9-41(36)50-5)44-38(33-20-12-29(2)13-21-33)27-40(49(44)45(48,46)47)35-24-16-31(4)17-25-35/h6-27H,1-5H3.
What are the key properties of 2,2-difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-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)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 658.60 g/mol, XLogP of 10.66, 6 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)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 158620347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).