dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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

C64H48BF11N2O8 — CID 155711261

IUPACdibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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
SMILESCOc1cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc(OC)c1C1=C2C(C)=C(C(=O)OCc3ccccc3)C(C)=[N+]2[B-](F)(F)n2c(C)c(C(=O)OCc3ccccc3)c(C)c21
InChIInChI=1S/C64H48BF11N2O8/c1-32-50(60(80)84-30-36-14-9-7-10-15-36)34(3)77-58(32)57(59-33(2)51(35(4)78(59)65(77,75)76)61(81)85-31-37-16-11-8-12-17-37)56-47(82-5)28-39(29-48(56)83-6)86-49(79)19-13-18-38-20-21-40-42-23-26-45(63(69,70)71)55-46(64(72,73)74)27-24-43(54(42)55)41-22-25-44(62(66,67)68)52(38)53(40)41/h7-12,14-17,20-29H,13,18-19,30-31H2,1-6H3
InChIKeyLKBYLLIHOHGDQR-UHFFFAOYSA-N
MW1192.88 g/mol
LogP16.06
Rot. Bonds14

About dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 155711261) has the molecular formula C64H48BF11N2O8 and a molecular weight of 1192.88 g/mol. Its IUPAC name is dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 CID155711261
Molecular FormulaC64H48BF11N2O8
Molecular Weight1192.88 g/mol
Exact Mass1192.33
IUPAC Namedibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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
SMILESCOc1cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc(OC)c1C1=C2C(C)=C(C(=O)OCc3ccccc3)C(C)=[N+]2[B-](F)(F)n2c(C)c(C(=O)OCc3ccccc3)c(C)c21
InChIInChI=1S/C64H48BF11N2O8/c1-32-50(60(80)84-30-36-14-9-7-10-15-36)34(3)77-58(32)57(59-33(2)51(35(4)78(59)65(77,75)76)61(81)85-31-37-16-11-8-12-17-37)56-47(82-5)28-39(29-48(56)83-6)86-49(79)19-13-18-38-20-21-40-42-23-26-45(63(69,70)71)55-46(64(72,73)74)27-24-43(54(42)55)41-22-25-44(62(66,67)68)52(38)53(40)41/h7-12,14-17,20-29H,13,18-19,30-31H2,1-6H3
InChIKeyLKBYLLIHOHGDQR-UHFFFAOYSA-N
XLogP16.06
TPSA105.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.88
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 155711261) is dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 COc1cc(OC(=O)CCCc2ccc3c4ccc(C(F)(F)F)c5c(C(F)(F)F)ccc(c6ccc(C(F)(F)F)c2c36)c54)cc(OC)c1C1=C2C(C)=C(C(=O)OCc3ccccc3)C(C)=[N+]2[B-](F)(F)n2c(C)c(C(=O)OCc3ccccc3)c(C)c21.
What is the InChIKey of dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 LKBYLLIHOHGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48BF11N2O8/c1-32-50(60(80)84-30-36-14-9-7-10-15-36)34(3)77-58(32)57(59-33(2)51(35(4)78(59)65(77,75)76)61(81)85-31-37-16-11-8-12-17-37)56-47(82-5)28-39(29-48(56)83-6)86-49(79)19-13-18-38-20-21-40-42-23-26-45(63(69,70)71)55-46(64(72,73)74)27-24-43(54(42)55)41-22-25-44(62(66,67)68)52(38)53(40)41/h7-12,14-17,20-29H,13,18-19,30-31H2,1-6H3.
What are the key properties of dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 1192.88 g/mol, XLogP of 16.06, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 8-[2,6-dimethoxy-4-[4-[4,9,10-tris(trifluoromethyl)perylen-3-yl]butanoyloxy]phenyl]-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 155711261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).