[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate

C74H75F2N2O6+ — CID 155711154

IUPAC[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
SMILESCCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCc5ccc6c7cc(C(C)(C)C)cc8cc(C(C)(C)C)cc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3C2(F)F)CCCC4)C2=C1CCCC2
InChIInChI=1S/C74H75F2N2O6/c1-11-82-63(79)35-33-61-53-20-13-15-22-57(53)70-69(71-58-23-16-14-21-54(58)62(34-36-64(80)83-12-2)78(71)74(75,76)77(61)70)66-43(3)37-47(38-44(66)4)45-27-30-51(31-28-45)84-65(81)26-17-19-46-29-32-56-60-42-50(73(8,9)10)40-48-39-49(72(5,6)7)41-59(67(48)60)55-25-18-24-52(46)68(55)56/h18,24-25,27-42H,11-17,19-23,26H2,1-10H3/q+1/b35-33+,36-34+
InChIKeySNMKKLTXYJKDLH-LBYUQGKWSA-N
MW1126.42 g/mol
LogP17.54
Rot. Bonds13

About [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate

[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate (PubChem CID 155711154) has the molecular formula C74H75F2N2O6+ and a molecular weight of 1126.42 g/mol. Its IUPAC name is [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate.

Molecular Properties

Compound Name[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
PubChem CID155711154
Molecular FormulaC74H75F2N2O6+
Molecular Weight1126.42 g/mol
Exact Mass1125.56
IUPAC Name[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate
SMILESCCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCc5ccc6c7cc(C(C)(C)C)cc8cc(C(C)(C)C)cc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3C2(F)F)CCCC4)C2=C1CCCC2
InChIInChI=1S/C74H75F2N2O6/c1-11-82-63(79)35-33-61-53-20-13-15-22-57(53)70-69(71-58-23-16-14-21-54(58)62(34-36-64(80)83-12-2)78(71)74(75,76)77(61)70)66-43(3)37-47(38-44(66)4)45-27-30-51(31-28-45)84-65(81)26-17-19-46-29-32-56-60-42-50(73(8,9)10)40-48-39-49(72(5,6)7)41-59(67(48)60)55-25-18-24-52(46)68(55)56/h18,24-25,27-42H,11-17,19-23,26H2,1-10H3/q+1/b35-33+,36-34+
InChIKeySNMKKLTXYJKDLH-LBYUQGKWSA-N
XLogP17.54
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.42
LogP ≤ 517.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The IUPAC name of [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate (CID 155711154) is [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate.
What is the SMILES notation for [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The canonical SMILES for [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate is CCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCc5ccc6c7cc(C(C)(C)C)cc8cc(C(C)(C)C)cc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3C2(F)F)CCCC4)C2=C1CCCC2.
What is the InChIKey of [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
The InChIKey is SNMKKLTXYJKDLH-LBYUQGKWSA-N. The full InChI is InChI=1S/C74H75F2N2O6/c1-11-82-63(79)35-33-61-53-20-13-15-22-57(53)70-69(71-58-23-16-14-21-54(58)62(34-36-64(80)83-12-2)78(71)74(75,76)77(61)70)66-43(3)37-47(38-44(66)4)45-27-30-51(31-28-45)84-65(81)26-17-19-46-29-32-56-60-42-50(73(8,9)10)40-48-39-49(72(5,6)7)41-59(67(48)60)55-25-18-24-52(46)68(55)56/h18,24-25,27-42H,11-17,19-23,26H2,1-10H3/q+1/b35-33+,36-34+.
What are the key properties of [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate?
[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate has a molecular weight of 1126.42 g/mol, XLogP of 17.54, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 4-(8,11-ditert-butylperylen-3-yl)butanoate is sourced from PubChem (CID 155711154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).