[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate

C66H61BF2N2O6 — CID 155711158

IUPAC[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate
SMILESCCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCCc5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(F)F)CCCC4)C2=C1CCCC2
InChIInChI=1S/C66H61BF2N2O6/c1-5-75-58(72)36-34-56-48-19-8-10-21-54(48)65-64(66-55-22-11-9-20-49(55)57(35-37-59(73)76-6-2)71(66)67(68,69)70(56)65)61-40(3)38-45(39-41(61)4)42-28-31-46(32-29-42)77-60(74)27-12-7-16-43-30-33-53-51-25-14-18-44-17-13-24-50(62(44)51)52-26-15-23-47(43)63(52)53/h13-15,17-18,23-26,28-39H,5-12,16,19-22,27H2,1-4H3/b36-34+,37-35+
InChIKeyCUXCREHMFCDMFS-VHJMTFITSA-N
MW1027.03 g/mol
LogP15.05
Rot. Bonds14

About [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate

[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate (PubChem CID 155711158) has the molecular formula C66H61BF2N2O6 and a molecular weight of 1027.03 g/mol. Its IUPAC name is [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate.

Molecular Properties

Compound Name[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate
PubChem CID155711158
Molecular FormulaC66H61BF2N2O6
Molecular Weight1027.03 g/mol
Exact Mass1026.46
IUPAC Name[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate
SMILESCCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCCc5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(F)F)CCCC4)C2=C1CCCC2
InChIInChI=1S/C66H61BF2N2O6/c1-5-75-58(72)36-34-56-48-19-8-10-21-54(48)65-64(66-55-22-11-9-20-49(55)57(35-37-59(73)76-6-2)71(66)67(68,69)70(56)65)61-40(3)38-45(39-41(61)4)42-28-31-46(32-29-42)77-60(74)27-12-7-16-43-30-33-53-51-25-14-18-44-17-13-24-50(62(44)51)52-26-15-23-47(43)63(52)53/h13-15,17-18,23-26,28-39H,5-12,16,19-22,27H2,1-4H3/b36-34+,37-35+
InChIKeyCUXCREHMFCDMFS-VHJMTFITSA-N
XLogP15.05
TPSA86.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.03
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate 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-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate?
The IUPAC name of [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate (CID 155711158) is [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate.
What is the SMILES notation for [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate?
The canonical SMILES for [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate is CCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCCc5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(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-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate?
The InChIKey is CUXCREHMFCDMFS-VHJMTFITSA-N. The full InChI is InChI=1S/C66H61BF2N2O6/c1-5-75-58(72)36-34-56-48-19-8-10-21-54(48)65-64(66-55-22-11-9-20-49(55)57(35-37-59(73)76-6-2)71(66)67(68,69)70(56)65)61-40(3)38-45(39-41(61)4)42-28-31-46(32-29-42)77-60(74)27-12-7-16-43-30-33-53-51-25-14-18-44-17-13-24-50(62(44)51)52-26-15-23-47(43)63(52)53/h13-15,17-18,23-26,28-39H,5-12,16,19-22,27H2,1-4H3/b36-34+,37-35+.
What are the key properties of [4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate?
[4-[4-[10,14-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-12,12-difluoro-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate has a molecular weight of 1027.03 g/mol, XLogP of 15.05, 14 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-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaen-2-yl]-3,5-dimethylphenyl]phenyl] 5-perylen-3-ylpentanoate is sourced from PubChem (CID 155711158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).