[4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride

C66H73B3F4N4O7 — CID 161298534

IUPAC[4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(/C=C/c3cc(-c4ccccc4)oc4cc(=[N+](CC)CC)ccc3-4)cc12.FB(F)F.[F-]
InChIInChI=1S/C66H72B2N4O7.BF3.FH/c1-7-72(8-2)53-33-35-54-50(40-64(79-65(54)41-53)49-21-10-9-11-22-49)32-30-48-31-34-57-58(39-48)60(45-70(37-19-18-29-63(73)46(3)4)42-51-23-12-16-27-61(51)67(75)76)56-26-15-14-25-55(56)59(57)44-71(38-20-36-69-66(74)47(5)6)43-52-24-13-17-28-62(52)68(77)78;2-1(3)4;/h9-17,21-28,30-35,39-41,75-78H,3,5,7-8,18-20,29,36-38,42-45H2,1-2,4,6H3;;1H/b32-30+;;
InChIKeyVHHIYXVZZMFQPU-OAAUIJOVSA-N
MW1142.76 g/mol
LogP6.99
Rot. Bonds26

About [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride

[4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride (PubChem CID 161298534) has the molecular formula C66H73B3F4N4O7 and a molecular weight of 1142.76 g/mol. Its IUPAC name is [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride.

Molecular Properties

Compound Name[4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride
PubChem CID161298534
Molecular FormulaC66H73B3F4N4O7
Molecular Weight1142.76 g/mol
Exact Mass1142.57
IUPAC Name[4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(/C=C/c3cc(-c4ccccc4)oc4cc(=[N+](CC)CC)ccc3-4)cc12.FB(F)F.[F-]
InChIInChI=1S/C66H72B2N4O7.BF3.FH/c1-7-72(8-2)53-33-35-54-50(40-64(79-65(54)41-53)49-21-10-9-11-22-49)32-30-48-31-34-57-58(39-48)60(45-70(37-19-18-29-63(73)46(3)4)42-51-23-12-16-27-61(51)67(75)76)56-26-15-14-25-55(56)59(57)44-71(38-20-36-69-66(74)47(5)6)43-52-24-13-17-28-62(52)68(77)78;2-1(3)4;/h9-17,21-28,30-35,39-41,75-78H,3,5,7-8,18-20,29,36-38,42-45H2,1-2,4,6H3;;1H/b32-30+;;
InChIKeyVHHIYXVZZMFQPU-OAAUIJOVSA-N
XLogP6.99
TPSA149.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.76
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride?
The IUPAC name of [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride (CID 161298534) is [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride.
What is the SMILES notation for [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride?
The canonical SMILES for [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride is C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(/C=C/c3cc(-c4ccccc4)oc4cc(=[N+](CC)CC)ccc3-4)cc12.FB(F)F.[F-].
What is the InChIKey of [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride?
The InChIKey is VHHIYXVZZMFQPU-OAAUIJOVSA-N. The full InChI is InChI=1S/C66H72B2N4O7.BF3.FH/c1-7-72(8-2)53-33-35-54-50(40-64(79-65(54)41-53)49-21-10-9-11-22-49)32-30-48-31-34-57-58(39-48)60(45-70(37-19-18-29-63(73)46(3)4)42-51-23-12-16-27-61(51)67(75)76)56-26-15-14-25-55(56)59(57)44-71(38-20-36-69-66(74)47(5)6)43-52-24-13-17-28-62(52)68(77)78;2-1(3)4;/h9-17,21-28,30-35,39-41,75-78H,3,5,7-8,18-20,29,36-38,42-45H2,1-2,4,6H3;;1H/b32-30+;;.
What are the key properties of [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride?
[4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride has a molecular weight of 1142.76 g/mol, XLogP of 6.99, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethenyl]-2-phenylchromen-7-ylidene]-diethylazanium;trifluoroborane;fluoride is sourced from PubChem (CID 161298534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).