bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide

C140H110Gd4N14O16 — CID 139179262

About bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide

bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide (PubChem CID 139179262) has the molecular formula C140H110Gd4N14O16 and a molecular weight of 2873.50 g/mol. Its IUPAC name is bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide.

Molecular Properties

• Compound Name: bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide
• PubChem CID: 139179262
• Molecular Formula: C140H110Gd4N14O16
• Molecular Weight: 2873.50 g/mol
• Exact Mass: 2874.52
• IUPAC Name: bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide
• SMILES: C/C([O-])=C\C(=O)c1ccccc1.C/C([O-])=C\C(=O)c1ccccc1.CC#N.CC#N.CC(=O)/C=C(/[O-])c1ccccc1.CC(=O)/C=C(/[O-])c1ccccc1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[O-]c1ccc(/N=C/c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C/c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C/c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccccc2)c2cccnc12.[O-]c1ccc(N=Cc2ccccc2)c2cccnc12.[OH-].[OH-]
• InChI: InChI=1S/6C16H12N2O.4C10H10O2.2C2H3N.4Gd.2H2O/c6*19-15-9-8-14(13-7-4-10-17-16(13)15)18-11-12-5-2-1-3-6-12;4*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-2-3;;;;;;/h6*1-11,19H;2*2-7,12H,1H3;2*2-7,11H,1H3;2*1H3;;;;;2*1H2/q;;;;;;;;;;;;4*+3;;/p-12/b3*18-11+;2*18-11-;;2*10-7-;2*8-7-
• InChIKey: UFYAAVFUDNTUIJ-IGXYLKFMSA-B
• XLogP: 23.28
• TPSA: 557.96 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2873.50
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide?

The IUPAC name of bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide (CID 139179262) is bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide.

What is the SMILES notation for bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide?

The canonical SMILES for bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide is C/C([O-])=C\C(=O)c1ccccc1.C/C([O-])=C\C(=O)c1ccccc1.CC#N.CC#N.CC(=O)/C=C(/[O-])c1ccccc1.CC(=O)/C=C(/[O-])c1ccccc1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[O-]c1ccc(/N=C/c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C/c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C/c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccccc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccccc2)c2cccnc12.[O-]c1ccc(N=Cc2ccccc2)c2cccnc12.[OH-].[OH-].

What is the InChIKey of bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide?

The InChIKey is UFYAAVFUDNTUIJ-IGXYLKFMSA-B. The full InChI is InChI=1S/6C16H12N2O.4C10H10O2.2C2H3N.4Gd.2H2O/c6*19-15-9-8-14(13-7-4-10-17-16(13)15)18-11-12-5-2-1-3-6-12;4*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-2-3;;;;;;/h6*1-11,19H;2*2-7,12H,1H3;2*2-7,11H,1H3;2*1H3;;;;;2*1H2/q;;;;;;;;;;;;4*+3;;/p-12/b3*18-11+;2*18-11-;;2*10-7-;2*8-7-;;;;;;;;.

What are the key properties of bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide?

bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide has a molecular weight of 2873.50 g/mol, XLogP of 23.28, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide is sourced from PubChem (CID 139179262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).