[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium

C73H80B2F6GeN5O6+ — CID 159410219

IUPAC[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium
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=CC(=[N+](C)C)C=C5[Ge](C)(C)c5cc(N(C)C)ccc54)c3)cc12
InChIInChI=1S/C73H79B2F6GeN5O6/c1-45(2)69(88)19-14-15-33-86(41-50-35-52(72(76,77)78)23-30-65(50)74(90)91)44-64-57-18-13-12-17-56(57)63(43-87(34-16-32-83-71(89)46(3)4)42-51-36-53(73(79,80)81)24-31-66(51)75(92)93)58-27-22-49(38-62(58)64)48-21-20-47(5)61(37-48)70-59-28-25-54(84(8)9)39-67(59)82(6,7)68-40-55(85(10)11)26-29-60(68)70/h12-13,17-18,20-31,35-40,90-93H,1,3,14-16,19,32-34,41-44H2,2,4-11H3/p+1
InChIKeyVDCRUGZOZBXRNC-UHFFFAOYSA-O
MW1331.69 g/mol
LogP11.31
Rot. Bonds24

About [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium

[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium (PubChem CID 159410219) has the molecular formula C73H80B2F6GeN5O6+ and a molecular weight of 1331.69 g/mol. Its IUPAC name is [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium
PubChem CID159410219
Molecular FormulaC73H80B2F6GeN5O6+
Molecular Weight1331.69 g/mol
Exact Mass1332.54
IUPAC Name[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium
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=CC(=[N+](C)C)C=C5[Ge](C)(C)c5cc(N(C)C)ccc54)c3)cc12
InChIInChI=1S/C73H79B2F6GeN5O6/c1-45(2)69(88)19-14-15-33-86(41-50-35-52(72(76,77)78)23-30-65(50)74(90)91)44-64-57-18-13-12-17-56(57)63(43-87(34-16-32-83-71(89)46(3)4)42-51-36-53(73(79,80)81)24-31-66(51)75(92)93)58-27-22-49(38-62(58)64)48-21-20-47(5)61(37-48)70-59-28-25-54(84(8)9)39-67(59)82(6,7)68-40-55(85(10)11)26-29-60(68)70/h12-13,17-18,20-31,35-40,90-93H,1,3,14-16,19,32-34,41-44H2,2,4-11H3/p+1
InChIKeyVDCRUGZOZBXRNC-UHFFFAOYSA-O
XLogP11.31
TPSA139.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.69
LogP ≤ 511.31
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 [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium?
The IUPAC name of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium (CID 159410219) is [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium?
The canonical SMILES for [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium 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=CC(=[N+](C)C)C=C5[Ge](C)(C)c5cc(N(C)C)ccc54)c3)cc12.
What is the InChIKey of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium?
The InChIKey is VDCRUGZOZBXRNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C73H79B2F6GeN5O6/c1-45(2)69(88)19-14-15-33-86(41-50-35-52(72(76,77)78)23-30-65(50)74(90)91)44-64-57-18-13-12-17-56(57)63(43-87(34-16-32-83-71(89)46(3)4)42-51-36-53(73(79,80)81)24-31-66(51)75(92)93)58-27-22-49(38-62(58)64)48-21-20-47(5)61(37-48)70-59-28-25-54(84(8)9)39-67(59)82(6,7)68-40-55(85(10)11)26-29-60(68)70/h12-13,17-18,20-31,35-40,90-93H,1,3,14-16,19,32-34,41-44H2,2,4-11H3/p+1.
What are the key properties of [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium?
[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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium has a molecular weight of 1331.69 g/mol, XLogP of 11.31, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzogermin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159410219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).