benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

C83H90B2N5O7Si+ — CID 158812570

IUPACbenzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(OC)c(C4=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12
InChIInChI=1S/C83H89B2N5O7Si/c1-57(2)78(91)35-22-23-45-89(53-63-29-16-20-33-76(63)84(93)94)56-75-68-32-19-18-31-67(68)74(55-90(46-24-44-86-83(92)58(3)4)54-64-30-17-21-34-77(64)85(95)96)69-40-36-61(47-72(69)75)62-37-43-79(97-7)73(48-62)82-70-41-38-65(87(5)51-59-25-12-10-13-26-59)49-80(70)98(8,9)81-50-66(39-42-71(81)82)88(6)52-60-27-14-11-15-28-60/h10-21,25-34,36-43,47-50,93-96H,1,3,22-24,35,44-46,51-56H2,2,4-9H3/p+1
InChIKeyKCVQZYBKRSLTBT-UHFFFAOYSA-O
MW1319.37 g/mol
LogP12.12
Rot. Bonds29

About benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium

benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (PubChem CID 158812570) has the molecular formula C83H90B2N5O7Si+ and a molecular weight of 1319.37 g/mol. Its IUPAC name is benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.

Molecular Properties

Compound Namebenzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
PubChem CID158812570
Molecular FormulaC83H90B2N5O7Si+
Molecular Weight1319.37 g/mol
Exact Mass1318.68
IUPAC Namebenzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(OC)c(C4=C5C=C/C(=[N+](\C)Cc6ccccc6)C=C5[Si](C)(C)c5cc(N(C)Cc6ccccc6)ccc54)c3)cc12
InChIInChI=1S/C83H89B2N5O7Si/c1-57(2)78(91)35-22-23-45-89(53-63-29-16-20-33-76(63)84(93)94)56-75-68-32-19-18-31-67(68)74(55-90(46-24-44-86-83(92)58(3)4)54-64-30-17-21-34-77(64)85(95)96)69-40-36-61(47-72(69)75)62-37-43-79(97-7)73(48-62)82-70-41-38-65(87(5)51-59-25-12-10-13-26-59)49-80(70)98(8,9)81-50-66(39-42-71(81)82)88(6)52-60-27-14-11-15-28-60/h10-21,25-34,36-43,47-50,93-96H,1,3,22-24,35,44-46,51-56H2,2,4-9H3/p+1
InChIKeyKCVQZYBKRSLTBT-UHFFFAOYSA-O
XLogP12.12
TPSA149.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001319.37
LogP ≤ 512.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-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]-2-methoxyphenyl]-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-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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
The IUPAC name of benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium (CID 158812570) is benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium.
What is the SMILES notation for benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
The canonical SMILES for benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(OC)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-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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
The InChIKey is KCVQZYBKRSLTBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C83H89B2N5O7Si/c1-57(2)78(91)35-22-23-45-89(53-63-29-16-20-33-76(63)84(93)94)56-75-68-32-19-18-31-67(68)74(55-90(46-24-44-86-83(92)58(3)4)54-64-30-17-21-34-77(64)85(95)96)69-40-36-61(47-72(69)75)62-37-43-79(97-7)73(48-62)82-70-41-38-65(87(5)51-59-25-12-10-13-26-59)49-80(70)98(8,9)81-50-66(39-42-71(81)82)88(6)52-60-27-14-11-15-28-60/h10-21,25-34,36-43,47-50,93-96H,1,3,22-24,35,44-46,51-56H2,2,4-9H3/p+1.
What are the key properties of benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium?
benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium has a molecular weight of 1319.37 g/mol, XLogP of 12.12, 29 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[7-[benzyl(methyl)amino]-10-[5-[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]-2-methoxyphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-methylazanium is sourced from PubChem (CID 158812570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).