[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate

C44H37BF2N2O2 — CID 155711160

IUPAC[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCc3ccc4c5cccc6cccc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C44H37BF2N2O2/c1-24-22-32(23-25(2)39(24)42-43-26(3)20-28(5)48(43)45(46,47)49-29(6)21-27(4)44(42)49)51-38(50)19-17-30-16-18-37-35-14-8-11-31-10-7-13-34(40(31)35)36-15-9-12-33(30)41(36)37/h7-16,18,20-23H,17,19H2,1-6H3
InChIKeyBEWYUHBPLFYKMU-UHFFFAOYSA-N
MW674.60 g/mol
LogP10.74
Rot. Bonds5

About [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate

[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate (PubChem CID 155711160) has the molecular formula C44H37BF2N2O2 and a molecular weight of 674.60 g/mol. Its IUPAC name is [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate.

Molecular Properties

Compound Name[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate
PubChem CID155711160
Molecular FormulaC44H37BF2N2O2
Molecular Weight674.60 g/mol
Exact Mass674.29
IUPAC Name[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCc3ccc4c5cccc6cccc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C44H37BF2N2O2/c1-24-22-32(23-25(2)39(24)42-43-26(3)20-28(5)48(43)45(46,47)49-29(6)21-27(4)44(42)49)51-38(50)19-17-30-16-18-37-35-14-8-11-31-10-7-13-34(40(31)35)36-15-9-12-33(30)41(36)37/h7-16,18,20-23H,17,19H2,1-6H3
InChIKeyBEWYUHBPLFYKMU-UHFFFAOYSA-N
XLogP10.74
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate?
The IUPAC name of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate (CID 155711160) is [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate.
What is the SMILES notation for [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate?
The canonical SMILES for [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate is CC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCc3ccc4c5cccc6cccc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate?
The InChIKey is BEWYUHBPLFYKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BF2N2O2/c1-24-22-32(23-25(2)39(24)42-43-26(3)20-28(5)48(43)45(46,47)49-29(6)21-27(4)44(42)49)51-38(50)19-17-30-16-18-37-35-14-8-11-31-10-7-13-34(40(31)35)36-15-9-12-33(30)41(36)37/h7-16,18,20-23H,17,19H2,1-6H3.
What are the key properties of [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate?
[4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate has a molecular weight of 674.60 g/mol, XLogP of 10.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate is sourced from PubChem (CID 155711160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).