bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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

C79H71BF2N2O8 — CID 164810472

About bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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

bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 164810472) has the molecular formula C79H71BF2N2O8 and a molecular weight of 1225.25 g/mol. Its IUPAC name is bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 Name: bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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: 164810472
• Molecular Formula: C79H71BF2N2O8
• Molecular Weight: 1225.25 g/mol
• Exact Mass: 1224.53
• IUPAC Name: bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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
• SMILES: CC1=C(C(=O)OCCCCOC(=O)CCCc2ccc3c4cccc5cccc(c6cccc2c63)c54)C(C)=[N+]2C1=C(c1c(C)cccc1C)c1c(C)c(C(=O)OCCCCOC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)c(C)n1[B-]2(F)F
• InChI: InChI=1S/C79H71BF2N2O8/c1-46-20-11-21-47(2)68(46)75-76-48(3)69(78(87)91-44-9-7-42-89-66(85)36-16-22-52-38-40-64-60-32-14-26-54-24-12-30-58(71(54)60)62-34-18-28-56(52)73(62)64)50(5)83(76)80(81,82)84-51(6)70(49(4)77(75)84)79(88)92-45-10-8-43-90-67(86)37-17-23-53-39-41-65-61-33-15-27-55-25-13-31-59(72(55)61)63-35-19-29-57(53)74(63)65/h11-15,18-21,24-35,38-41H,7-10,16-17,22-23,36-37,42-45H2,1-6H3
• InChIKey: WFWQYQKPMIQCBV-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 113.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.25
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 164810472) is bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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)OCCCCOC(=O)CCCc2ccc3c4cccc5cccc(c6cccc2c63)c54)C(C)=[N+]2C1=C(c1c(C)cccc1C)c1c(C)c(C(=O)OCCCCOC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)c(C)n1[B-]2(F)F.

What is the InChIKey of bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 WFWQYQKPMIQCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H71BF2N2O8/c1-46-20-11-21-47(2)68(46)75-76-48(3)69(78(87)91-44-9-7-42-89-66(85)36-16-22-52-38-40-64-60-32-14-26-54-24-12-30-58(71(54)60)62-34-18-28-56(52)73(62)64)50(5)83(76)80(81,82)84-51(6)70(49(4)77(75)84)79(88)92-45-10-8-43-90-67(86)37-17-23-53-39-41-65-61-33-15-27-55-25-13-31-59(72(55)61)63-35-19-29-57(53)74(63)65/h11-15,18-21,24-35,38-41H,7-10,16-17,22-23,36-37,42-45H2,1-6H3.

What are the key properties of bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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?

bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 1225.25 g/mol, XLogP of 18.01, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(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 164810472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).