[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-(8,11-ditert-butylperylen-3-yl)propanoate

C52H53BF2N2O2 — CID 155711181

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-(8,11-ditert-butylperylen-3-yl)propanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C52H53BF2N2O2/c1-28-22-38(23-29(2)45(28)48-49-30(3)20-32(5)56(49)53(54,55)57-33(6)21-31(4)50(48)57)59-44(58)19-17-34-16-18-41-43-27-37(52(10,11)12)25-35-24-36(51(7,8)9)26-42(46(35)43)40-15-13-14-39(34)47(40)41/h13-16,18,20-27H,17,19H2,1-12H3
InChIKeyDXGVNWAYQSZJAB-UHFFFAOYSA-N
MW786.82 g/mol
LogP13.33
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-(8,11-ditert-butylperylen-3-yl)propanoate

[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-(8,11-ditert-butylperylen-3-yl)propanoate (PubChem CID 155711181) has the molecular formula C52H53BF2N2O2 and a molecular weight of 786.82 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-(8,11-ditert-butylperylen-3-yl)propanoate.

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-(8,11-ditert-butylperylen-3-yl)propanoate
PubChem CID155711181
Molecular FormulaC52H53BF2N2O2
Molecular Weight786.82 g/mol
Exact Mass786.42
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-(8,11-ditert-butylperylen-3-yl)propanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C52H53BF2N2O2/c1-28-22-38(23-29(2)45(28)48-49-30(3)20-32(5)56(49)53(54,55)57-33(6)21-31(4)50(48)57)59-44(58)19-17-34-16-18-41-43-27-37(52(10,11)12)25-35-24-36(51(7,8)9)26-42(46(35)43)40-15-13-14-39(34)47(40)41/h13-16,18,20-27H,17,19H2,1-12H3
InChIKeyDXGVNWAYQSZJAB-UHFFFAOYSA-N
XLogP13.33
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.82
LogP ≤ 513.33
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-(8,11-ditert-butylperylen-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(8,11-ditert-butylperylen-3-yl)propanoate?
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-(8,11-ditert-butylperylen-3-yl)propanoate (CID 155711181) 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-(8,11-ditert-butylperylen-3-yl)propanoate.
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-(8,11-ditert-butylperylen-3-yl)propanoate?
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-(8,11-ditert-butylperylen-3-yl)propanoate is CC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(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-(8,11-ditert-butylperylen-3-yl)propanoate?
The InChIKey is DXGVNWAYQSZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BF2N2O2/c1-28-22-38(23-29(2)45(28)48-49-30(3)20-32(5)56(49)53(54,55)57-33(6)21-31(4)50(48)57)59-44(58)19-17-34-16-18-41-43-27-37(52(10,11)12)25-35-24-36(51(7,8)9)26-42(46(35)43)40-15-13-14-39(34)47(40)41/h13-16,18,20-27H,17,19H2,1-12H3.
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-(8,11-ditert-butylperylen-3-yl)propanoate?
[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-(8,11-ditert-butylperylen-3-yl)propanoate has a molecular weight of 786.82 g/mol, XLogP of 13.33, 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-(8,11-ditert-butylperylen-3-yl)propanoate is sourced from PubChem (CID 155711181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).