[4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate

C77H81BF2N2O7 — CID 155711228

IUPAC[4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate
SMILESCCOC(=O)/C=C/C1=[N+]2C(=C(c3ccc(-c4ccc(OC(=O)CCCC(=O)c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(F)F)CCCCCCCCCC4)C2=C1CCCCCCCCCC2
InChIInChI=1S/C77H81BF2N2O7/c1-4-87-70(84)48-46-67-57-28-18-14-10-6-8-12-16-20-30-65(57)76-75(77-66-31-21-17-13-9-7-11-15-19-29-58(66)68(47-49-71(85)88-5-2)82(77)78(79,80)81(67)76)56-43-40-54(50-51(56)3)52-38-41-55(42-39-52)89-72(86)37-25-36-69(83)59-44-45-64-62-33-23-27-53-26-22-32-61(73(53)62)63-35-24-34-60(59)74(63)64/h22-24,26-27,32-35,38-50H,4-21,25,28-31,36-37H2,1-3H3/b48-46+,49-47+
InChIKeyJBKVHPABVCRREJ-ROHDNENLSA-N
MW1195.31 g/mol
LogP19.06
Rot. Bonds14

About [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate

[4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate (PubChem CID 155711228) has the molecular formula C77H81BF2N2O7 and a molecular weight of 1195.31 g/mol. Its IUPAC name is [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate.

Molecular Properties

Compound Name[4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate
PubChem CID155711228
Molecular FormulaC77H81BF2N2O7
Molecular Weight1195.31 g/mol
Exact Mass1194.61
IUPAC Name[4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate
SMILESCCOC(=O)/C=C/C1=[N+]2C(=C(c3ccc(-c4ccc(OC(=O)CCCC(=O)c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(F)F)CCCCCCCCCC4)C2=C1CCCCCCCCCC2
InChIInChI=1S/C77H81BF2N2O7/c1-4-87-70(84)48-46-67-57-28-18-14-10-6-8-12-16-20-30-65(57)76-75(77-66-31-21-17-13-9-7-11-15-19-29-58(66)68(47-49-71(85)88-5-2)82(77)78(79,80)81(67)76)56-43-40-54(50-51(56)3)52-38-41-55(42-39-52)89-72(86)37-25-36-69(83)59-44-45-64-62-33-23-27-53-26-22-32-61(73(53)62)63-35-24-34-60(59)74(63)64/h22-24,26-27,32-35,38-50H,4-21,25,28-31,36-37H2,1-3H3/b48-46+,49-47+
InChIKeyJBKVHPABVCRREJ-ROHDNENLSA-N
XLogP19.06
TPSA103.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.31
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate?
The IUPAC name of [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate (CID 155711228) is [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate.
What is the SMILES notation for [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate?
The canonical SMILES for [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate is CCOC(=O)/C=C/C1=[N+]2C(=C(c3ccc(-c4ccc(OC(=O)CCCC(=O)c5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(F)F)CCCCCCCCCC4)C2=C1CCCCCCCCCC2.
What is the InChIKey of [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate?
The InChIKey is JBKVHPABVCRREJ-ROHDNENLSA-N. The full InChI is InChI=1S/C77H81BF2N2O7/c1-4-87-70(84)48-46-67-57-28-18-14-10-6-8-12-16-20-30-65(57)76-75(77-66-31-21-17-13-9-7-11-15-19-29-58(66)68(47-49-71(85)88-5-2)82(77)78(79,80)81(67)76)56-43-40-54(50-51(56)3)52-38-41-55(42-39-52)89-72(86)37-25-36-69(83)59-44-45-64-62-33-23-27-53-26-22-32-61(73(53)62)63-35-24-34-60(59)74(63)64/h22-24,26-27,32-35,38-50H,4-21,25,28-31,36-37H2,1-3H3/b48-46+,49-47+.
What are the key properties of [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate?
[4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate has a molecular weight of 1195.31 g/mol, XLogP of 19.06, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[16,20-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-18,18-difluoro-19-aza-17-azonia-18-boranuidapentacyclo[17.13.0.03,17.04,15.021,32]dotriaconta-1(32),2,4(15),16,20-pentaen-2-yl]-3-methylphenyl]phenyl] 5-oxo-5-perylen-3-ylpentanoate is sourced from PubChem (CID 155711228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).