[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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium

C69H77B2N5O8P+ — CID 159318885

IUPAC[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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=CC(=[N+](C)C)C=C5P(=O)(O)c5cc(N(C)C)ccc54)c3)cc12
InChIInChI=1S/C69H76B2N5O8P/c1-45(2)65(77)25-16-17-35-75(41-50-19-10-14-23-63(50)70(79)80)44-62-55-22-13-12-21-54(55)61(43-76(36-18-34-72-69(78)46(3)4)42-51-20-11-15-24-64(51)71(81)82)56-31-28-49(38-60(56)62)48-27-26-47(5)59(37-48)68-57-32-29-52(73(6)7)39-66(57)85(83,84)67-40-53(74(8)9)30-33-58(67)68/h10-15,19-24,26-33,37-40,79-82H,1,3,16-18,25,34-36,41-44H2,2,4-9H3,(H-,72,78,83,84)/p+1
InChIKeyLDMPVPPCBMBDIW-UHFFFAOYSA-O
MW1157.00 g/mol
LogP8.67
Rot. Bonds24

About [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium

[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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium (PubChem CID 159318885) has the molecular formula C69H77B2N5O8P+ and a molecular weight of 1157.00 g/mol. Its IUPAC name is [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium
PubChem CID159318885
Molecular FormulaC69H77B2N5O8P+
Molecular Weight1157.00 g/mol
Exact Mass1156.57
IUPAC Name[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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium
SMILESC=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=CC(=[N+](C)C)C=C5P(=O)(O)c5cc(N(C)C)ccc54)c3)cc12
InChIInChI=1S/C69H76B2N5O8P/c1-45(2)65(77)25-16-17-35-75(41-50-19-10-14-23-63(50)70(79)80)44-62-55-22-13-12-21-54(55)61(43-76(36-18-34-72-69(78)46(3)4)42-51-20-11-15-24-64(51)71(81)82)56-31-28-49(38-60(56)62)48-27-26-47(5)59(37-48)68-57-32-29-52(73(6)7)39-66(57)85(83,84)67-40-53(74(8)9)30-33-58(67)68/h10-15,19-24,26-33,37-40,79-82H,1,3,16-18,25,34-36,41-44H2,2,4-9H3,(H-,72,78,83,84)/p+1
InChIKeyLDMPVPPCBMBDIW-UHFFFAOYSA-O
XLogP8.67
TPSA177.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.00
LogP ≤ 58.67
H-Bond Donors ≤ 56
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 [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium?
The IUPAC name of [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium (CID 159318885) is [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium?
The canonical SMILES for [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium is C=C(C)C(=O)CCCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(C)c(C4=C5C=CC(=[N+](C)C)C=C5P(=O)(O)c5cc(N(C)C)ccc54)c3)cc12.
What is the InChIKey of [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium?
The InChIKey is LDMPVPPCBMBDIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H76B2N5O8P/c1-45(2)65(77)25-16-17-35-75(41-50-19-10-14-23-63(50)70(79)80)44-62-55-22-13-12-21-54(55)61(43-76(36-18-34-72-69(78)46(3)4)42-51-20-11-15-24-64(51)71(81)82)56-31-28-49(38-60(56)62)48-27-26-47(5)59(37-48)68-57-32-29-52(73(6)7)39-66(57)85(83,84)67-40-53(74(8)9)30-33-58(67)68/h10-15,19-24,26-33,37-40,79-82H,1,3,16-18,25,34-36,41-44H2,2,4-9H3,(H-,72,78,83,84)/p+1.
What are the key properties of [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium?
[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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium has a molecular weight of 1157.00 g/mol, XLogP of 8.67, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159318885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).