[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C58H61B2N4O6Si+ — CID 140882156

IUPAC[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(C)Cc2ccccc2B(O)O)c2cc(-c3cc(C(=O)O)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)ccc12
InChIInChI=1S/C58H60B2N4O6Si/c1-61(2)43-22-25-48-55(31-43)71(7,8)56-32-44(62(3)4)23-26-49(56)57(48)41-27-40(28-42(29-41)58(65)66)37-21-24-47-50(30-37)52(36-64(6)34-39-16-10-14-20-54(39)60(69)70)46-18-12-11-17-45(46)51(47)35-63(5)33-38-15-9-13-19-53(38)59(67)68/h9-32,67-70H,33-36H2,1-8H3/p+1
InChIKeyPLQSMDWVEBOCKS-UHFFFAOYSA-O
MW959.86 g/mol
LogP6.53
Rot. Bonds14

About [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 140882156) has the molecular formula C58H61B2N4O6Si+ and a molecular weight of 959.86 g/mol. Its IUPAC name is [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID140882156
Molecular FormulaC58H61B2N4O6Si+
Molecular Weight959.86 g/mol
Exact Mass959.45
IUPAC Name[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(C)Cc2ccccc2B(O)O)c2cc(-c3cc(C(=O)O)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)ccc12
InChIInChI=1S/C58H60B2N4O6Si/c1-61(2)43-22-25-48-55(31-43)71(7,8)56-32-44(62(3)4)23-26-49(56)57(48)41-27-40(28-42(29-41)58(65)66)37-21-24-47-50(30-37)52(36-64(6)34-39-16-10-14-20-54(39)60(69)70)46-18-12-11-17-45(46)51(47)35-63(5)33-38-15-9-13-19-53(38)59(67)68/h9-32,67-70H,33-36H2,1-8H3/p+1
InChIKeyPLQSMDWVEBOCKS-UHFFFAOYSA-O
XLogP6.53
TPSA130.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.86
LogP ≤ 56.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 148886873
CID 158844178
CID 158844178
[10-[4-[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]ethynyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;hydrochloride
CID 159196643
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86268699
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
CID 161404489
CID 161404489
4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3-(2-hydroxyethyl)benzoate
CID 86305950
2-carboxy-4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-5-methylthiophene-3-carboxylate
CID 140657528
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 160652370
[10-[2-carboxy-5-(2,2-dimethylpentan-3-yl)-3,4,6-trifluorophenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158857080
CID 160898755
CID 160898755

Frequently Asked Questions

What is the IUPAC name of [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 140882156) is [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(C)Cc2ccccc2B(O)O)c2cc(-c3cc(C(=O)O)cc(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)ccc12.
What is the InChIKey of [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is PLQSMDWVEBOCKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H60B2N4O6Si/c1-61(2)43-22-25-48-55(31-43)71(7,8)56-32-44(62(3)4)23-26-49(56)57(48)41-27-40(28-42(29-41)58(65)66)37-21-24-47-50(30-37)52(36-64(6)34-39-16-10-14-20-54(39)60(69)70)46-18-12-11-17-45(46)51(47)35-63(5)33-38-15-9-13-19-53(38)59(67)68/h9-32,67-70H,33-36H2,1-8H3/p+1.
What are the key properties of [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 959.86 g/mol, XLogP of 6.53, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 140882156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).