[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] 4-perylen-3-ylbutanoate

C65H59BF2N2O6 — CID 155711147

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] 4-perylen-3-ylbutanoate

[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] 4-perylen-3-ylbutanoate (PubChem CID 155711147) has the molecular formula C65H59BF2N2O6 and a molecular weight of 1013.00 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] 4-perylen-3-ylbutanoate.

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] 4-perylen-3-ylbutanoate
• PubChem CID: 155711147
• Molecular Formula: C65H59BF2N2O6
• Molecular Weight: 1013.00 g/mol
• Exact Mass: 1012.44
• 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] 4-perylen-3-ylbutanoate
• SMILES: CCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCc5ccc6c7cccc8cccc(c9cccc5c96)c87)cc4)cc3C)c3c4c(c(/C=C/C(=O)OCC)n3[B-]2(F)F)CCCC4)C2=C1CCCC2
• InChI: InChI=1S/C65H59BF2N2O6/c1-5-74-57(71)35-33-55-47-18-7-9-20-53(47)64-63(65-54-21-10-8-19-48(54)56(34-36-58(72)75-6-2)70(65)66(67,68)69(55)64)60-39(3)37-44(38-40(60)4)41-27-30-45(31-28-41)76-59(73)26-13-15-42-29-32-52-50-24-12-17-43-16-11-23-49(61(43)50)51-25-14-22-46(42)62(51)52/h11-12,14,16-17,22-25,27-38H,5-10,13,15,18-21,26H2,1-4H3/b35-33+,36-34+
• InChIKey: HSMZYUVFYZDCNF-LBYUQGKWSA-N
• XLogP: 14.66
• TPSA: 86.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.00
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

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] 4-perylen-3-ylbutanoate?

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] 4-perylen-3-ylbutanoate (CID 155711147) 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] 4-perylen-3-ylbutanoate.

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] 4-perylen-3-ylbutanoate?

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] 4-perylen-3-ylbutanoate is CCOC(=O)/C=C/C1=[N+]2C(=C(c3c(C)cc(-c4ccc(OC(=O)CCCc5ccc6c7cccc8cccc(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] 4-perylen-3-ylbutanoate?

The InChIKey is HSMZYUVFYZDCNF-LBYUQGKWSA-N. The full InChI is InChI=1S/C65H59BF2N2O6/c1-5-74-57(71)35-33-55-47-18-7-9-20-53(47)64-63(65-54-21-10-8-19-48(54)56(34-36-58(72)75-6-2)70(65)66(67,68)69(55)64)60-39(3)37-44(38-40(60)4)41-27-30-45(31-28-41)76-59(73)26-13-15-42-29-32-52-50-24-12-17-43-16-11-23-49(61(43)50)51-25-14-22-46(42)62(51)52/h11-12,14,16-17,22-25,27-38H,5-10,13,15,18-21,26H2,1-4H3/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-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] 4-perylen-3-ylbutanoate?

[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] 4-perylen-3-ylbutanoate has a molecular weight of 1013.00 g/mol, XLogP of 14.66, 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-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] 4-perylen-3-ylbutanoate is sourced from PubChem (CID 155711147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).