[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] 4-(8,11-ditert-butylperylen-3-yl)butanoate

C53H55BF2N2O2 — CID 155711254

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] 4-(8,11-ditert-butylperylen-3-yl)butanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C53H55BF2N2O2/c1-29-23-39(24-30(2)46(29)49-50-31(3)21-33(5)57(50)54(55,56)58-34(6)22-32(4)51(49)58)60-45(59)18-13-15-35-19-20-42-44-28-38(53(10,11)12)26-36-25-37(52(7,8)9)27-43(47(36)44)41-17-14-16-40(35)48(41)42/h14,16-17,19-28H,13,15,18H2,1-12H3
InChIKeyNFBQQNFLJIKGAX-UHFFFAOYSA-N
MW800.84 g/mol
LogP13.72
Rot. Bonds6

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] 4-(8,11-ditert-butylperylen-3-yl)butanoate

[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] 4-(8,11-ditert-butylperylen-3-yl)butanoate (PubChem CID 155711254) has the molecular formula C53H55BF2N2O2 and a molecular weight of 800.84 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] 4-(8,11-ditert-butylperylen-3-yl)butanoate.

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] 4-(8,11-ditert-butylperylen-3-yl)butanoate
PubChem CID155711254
Molecular FormulaC53H55BF2N2O2
Molecular Weight800.84 g/mol
Exact Mass800.43
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] 4-(8,11-ditert-butylperylen-3-yl)butanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C53H55BF2N2O2/c1-29-23-39(24-30(2)46(29)49-50-31(3)21-33(5)57(50)54(55,56)58-34(6)22-32(4)51(49)58)60-45(59)18-13-15-35-19-20-42-44-28-38(53(10,11)12)26-36-25-37(52(7,8)9)27-43(47(36)44)41-17-14-16-40(35)48(41)42/h14,16-17,19-28H,13,15,18H2,1-12H3
InChIKeyNFBQQNFLJIKGAX-UHFFFAOYSA-N
XLogP13.72
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.84
LogP ≤ 513.72
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'}

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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] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
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] 4-(8,11-ditert-butylperylen-3-yl)butanoate (CID 155711254) 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] 4-(8,11-ditert-butylperylen-3-yl)butanoate.
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] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
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] 4-(8,11-ditert-butylperylen-3-yl)butanoate is CC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5cc(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] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The InChIKey is NFBQQNFLJIKGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55BF2N2O2/c1-29-23-39(24-30(2)46(29)49-50-31(3)21-33(5)57(50)54(55,56)58-34(6)22-32(4)51(49)58)60-45(59)18-13-15-35-19-20-42-44-28-38(53(10,11)12)26-36-25-37(52(7,8)9)27-43(47(36)44)41-17-14-16-40(35)48(41)42/h14,16-17,19-28H,13,15,18H2,1-12H3.
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] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
[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] 4-(8,11-ditert-butylperylen-3-yl)butanoate has a molecular weight of 800.84 g/mol, XLogP of 13.72, 6 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] 4-(8,11-ditert-butylperylen-3-yl)butanoate is sourced from PubChem (CID 155711254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).