benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

C85H88B2F6N5O6Si+ — CID 158446107

IUPACbenzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12
InChIInChI=1S/C85H87B2F6N5O6Si/c1-55(2)79(99)27-18-19-41-97(51-62-43-64(84(88,89)90)31-38-77(62)86(101)102)54-76-69-26-17-16-25-68(69)75(53-98(42-20-40-94-83(100)56(3)4)52-63-44-65(85(91,92)93)32-39-78(63)87(103)104)70-35-30-61(46-74(70)76)60-29-28-57(5)73(45-60)82-71-36-33-66(95(6)49-58-21-12-10-13-22-58)47-80(71)105(8,9)81-48-67(34-37-72(81)82)96(7)50-59-23-14-11-15-24-59/h10-17,21-26,28-39,43-48,101-104H,1,3,18-20,27,40-42,49-54H2,2,4-9H3/p+1
InChIKeyWMXQWVWHCYWONM-UHFFFAOYSA-O
MW1439.37 g/mol
LogP14.45
Rot. Bonds28

About benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (PubChem CID 158446107) has the molecular formula C85H88B2F6N5O6Si+ and a molecular weight of 1439.37 g/mol. Its IUPAC name is benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.

Molecular Properties

Compound Namebenzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
PubChem CID158446107
Molecular FormulaC85H88B2F6N5O6Si+
Molecular Weight1439.37 g/mol
Exact Mass1438.66
IUPAC Namebenzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12
InChIInChI=1S/C85H87B2F6N5O6Si/c1-55(2)79(99)27-18-19-41-97(51-62-43-64(84(88,89)90)31-38-77(62)86(101)102)54-76-69-26-17-16-25-68(69)75(53-98(42-20-40-94-83(100)56(3)4)52-63-44-65(85(91,92)93)32-39-78(63)87(103)104)70-35-30-61(46-74(70)76)60-29-28-57(5)73(45-60)82-71-36-33-66(95(6)49-58-21-12-10-13-22-58)47-80(71)105(8,9)81-48-67(34-37-72(81)82)96(7)50-59-23-14-11-15-24-59/h10-17,21-26,28-39,43-48,101-104H,1,3,18-20,27,40-42,49-54H2,2,4-9H3/p+1
InChIKeyWMXQWVWHCYWONM-UHFFFAOYSA-O
XLogP14.45
TPSA139.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001439.37
LogP ≤ 514.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
The IUPAC name of benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (CID 158446107) is benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.
What is the SMILES notation for benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
The canonical SMILES for benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is C=C(C)C(=O)CCCCN(Cc1cc(C(F)(F)F)ccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(C(F)(F)F)ccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12.
What is the InChIKey of benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
The InChIKey is WMXQWVWHCYWONM-UHFFFAOYSA-O. The full InChI is InChI=1S/C85H87B2F6N5O6Si/c1-55(2)79(99)27-18-19-41-97(51-62-43-64(84(88,89)90)31-38-77(62)86(101)102)54-76-69-26-17-16-25-68(69)75(53-98(42-20-40-94-83(100)56(3)4)52-63-44-65(85(91,92)93)32-39-78(63)87(103)104)70-35-30-61(46-74(70)76)60-29-28-57(5)73(45-60)82-71-36-33-66(95(6)49-58-21-12-10-13-22-58)47-80(71)105(8,9)81-48-67(34-37-72(81)82)96(7)50-59-23-14-11-15-24-59/h10-17,21-26,28-39,43-48,101-104H,1,3,18-20,27,40-42,49-54H2,2,4-9H3/p+1.
What are the key properties of benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium has a molecular weight of 1439.37 g/mol, XLogP of 14.45, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[7-[benzyl(methyl)amino]-10-[5-[9-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[[2-borono-5-(trifluoromethyl)phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is sourced from PubChem (CID 158446107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).