[4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium

C43H35BF2N2O2P+ — CID 140926857

IUPAC[4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium
SMILESCc1cc(C)n2c1C=C1C(c3ccc(OC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)=C(C(=O)c3ccccc3)C=[N+]1[B-]2(F)F
InChIInChI=1S/C43H35BF2N2O2P/c1-31-27-32(2)48-40(31)28-41-42(39(29-47(41)44(48,45)46)43(49)34-15-7-3-8-16-34)33-23-25-35(26-24-33)50-30-51(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-29H,30H2,1-2H3/q+1
InChIKeyMJLYJNBAEIZIQQ-UHFFFAOYSA-N
MW691.55 g/mol
LogP8.45
Rot. Bonds9

About [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium

[4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium (PubChem CID 140926857) has the molecular formula C43H35BF2N2O2P+ and a molecular weight of 691.55 g/mol. Its IUPAC name is [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium
PubChem CID140926857
Molecular FormulaC43H35BF2N2O2P+
Molecular Weight691.55 g/mol
Exact Mass691.25
IUPAC Name[4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium
SMILESCc1cc(C)n2c1C=C1C(c3ccc(OC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)=C(C(=O)c3ccccc3)C=[N+]1[B-]2(F)F
InChIInChI=1S/C43H35BF2N2O2P/c1-31-27-32(2)48-40(31)28-41-42(39(29-47(41)44(48,45)46)43(49)34-15-7-3-8-16-34)33-23-25-35(26-24-33)50-30-51(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-29H,30H2,1-2H3/q+1
InChIKeyMJLYJNBAEIZIQQ-UHFFFAOYSA-N
XLogP8.45
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.55
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium?
The IUPAC name of [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium (CID 140926857) is [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium.
What is the SMILES notation for [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium?
The canonical SMILES for [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium is Cc1cc(C)n2c1C=C1C(c3ccc(OC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)=C(C(=O)c3ccccc3)C=[N+]1[B-]2(F)F.
What is the InChIKey of [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium?
The InChIKey is MJLYJNBAEIZIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BF2N2O2P/c1-31-27-32(2)48-40(31)28-41-42(39(29-47(41)44(48,45)46)43(49)34-15-7-3-8-16-34)33-23-25-35(26-24-33)50-30-51(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-29H,30H2,1-2H3/q+1.
What are the key properties of [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium?
[4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium has a molecular weight of 691.55 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzoyl-2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl)phenoxy]methyl-triphenylphosphanium is sourced from PubChem (CID 140926857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).