dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate

C63H49BF8N2O6 — CID 155711249

IUPACdibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c7cccc3c74)c65)cc1C)c1c(C)c(C(=O)OCc3ccccc3)c(C)n1[B-]2(F)F
InChIInChI=1S/C63H49BF8N2O6/c1-33-29-42(80-50(75)22-13-19-41-23-24-45-47-26-28-49(63(68,69)70)56-48(62(65,66)67)27-25-46(55(47)56)44-21-14-20-43(41)54(44)45)30-34(2)51(33)57-58-35(3)52(60(76)78-31-39-15-9-7-10-16-39)37(5)73(58)64(71,72)74-38(6)53(36(4)59(57)74)61(77)79-32-40-17-11-8-12-18-40/h7-12,14-18,20-21,23-30H,13,19,22,31-32H2,1-6H3
InChIKeyZVMQWSCFQOUWEW-UHFFFAOYSA-N
MW1092.89 g/mol
LogP15.64
Rot. Bonds12

About dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate

dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate (PubChem CID 155711249) has the molecular formula C63H49BF8N2O6 and a molecular weight of 1092.89 g/mol. Its IUPAC name is dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate
PubChem CID155711249
Molecular FormulaC63H49BF8N2O6
Molecular Weight1092.89 g/mol
Exact Mass1092.36
IUPAC Namedibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c7cccc3c74)c65)cc1C)c1c(C)c(C(=O)OCc3ccccc3)c(C)n1[B-]2(F)F
InChIInChI=1S/C63H49BF8N2O6/c1-33-29-42(80-50(75)22-13-19-41-23-24-45-47-26-28-49(63(68,69)70)56-48(62(65,66)67)27-25-46(55(47)56)44-21-14-20-43(41)54(44)45)30-34(2)51(33)57-58-35(3)52(60(76)78-31-39-15-9-7-10-16-39)37(5)73(58)64(71,72)74-38(6)53(36(4)59(57)74)61(77)79-32-40-17-11-8-12-18-40/h7-12,14-18,20-21,23-30H,13,19,22,31-32H2,1-6H3
InChIKeyZVMQWSCFQOUWEW-UHFFFAOYSA-N
XLogP15.64
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.89
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate 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 dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate?
The IUPAC name of dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate (CID 155711249) is dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate.
What is the SMILES notation for dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate?
The canonical SMILES for dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCc3ccc4c5ccc(C(F)(F)F)c6c(C(F)(F)F)ccc(c7cccc3c74)c65)cc1C)c1c(C)c(C(=O)OCc3ccccc3)c(C)n1[B-]2(F)F.
What is the InChIKey of dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate?
The InChIKey is ZVMQWSCFQOUWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49BF8N2O6/c1-33-29-42(80-50(75)22-13-19-41-23-24-45-47-26-28-49(63(68,69)70)56-48(62(65,66)67)27-25-46(55(47)56)44-21-14-20-43(41)54(44)45)30-34(2)51(33)57-58-35(3)52(60(76)78-31-39-15-9-7-10-16-39)37(5)73(58)64(71,72)74-38(6)53(36(4)59(57)74)61(77)79-32-40-17-11-8-12-18-40/h7-12,14-18,20-21,23-30H,13,19,22,31-32H2,1-6H3.
What are the key properties of dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate?
dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate has a molecular weight of 1092.89 g/mol, XLogP of 15.64, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 8-[4-[4-[9,10-bis(trifluoromethyl)perylen-3-yl]butanoyloxy]-2,6-dimethylphenyl]-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-pentaene-5,11-dicarboxylate is sourced from PubChem (CID 155711249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).