10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate

C26H20BF3N10O6PdS-4 — CID 56847686

IUPAC10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate
SMILESO=S(=O)([O-])C(F)(F)F.O=[N+]([O-])[O-].[Pd].[c-]1cccc2ccc3cccnc3c12.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C13H8N.C12H12BN8.CHF3O3S.NO3.Pd/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2-1(3,4)8(5,6)7;2-1(3)4;/h1-5,7-9H;1-12H;(H,5,6,7);;/q2*-1;;-1;/p-1
InChIKeyZQUNBARHWAZCAC-UHFFFAOYSA-M
MW774.80 g/mol
LogP3.40
Rot. Bonds4

About 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate

10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate (PubChem CID 56847686) has the molecular formula C26H20BF3N10O6PdS-4 and a molecular weight of 774.80 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate
PubChem CID56847686
Molecular FormulaC26H20BF3N10O6PdS-4
Molecular Weight774.80 g/mol
Exact Mass774.04
IUPAC Name10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate
SMILESO=S(=O)([O-])C(F)(F)F.O=[N+]([O-])[O-].[Pd].[c-]1cccc2ccc3cccnc3c12.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C13H8N.C12H12BN8.CHF3O3S.NO3.Pd/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2-1(3,4)8(5,6)7;2-1(3)4;/h1-5,7-9H;1-12H;(H,5,6,7);;/q2*-1;;-1;/p-1
InChIKeyZQUNBARHWAZCAC-UHFFFAOYSA-M
XLogP3.40
TPSA207.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)
CID 56847684
beryllium bis(10H-benzo[h]quinolin-10-ide)
CID 156697230
bis(10H-benzo[h]quinolin-10-ide);bis(palladium);diacetate;difluoride
CID 53470521
silver;10H-benzo[h]quinolin-10-ide;2-fluorobenzoic acid
CID 155643179
lead(2+);bis(1,10-phenanthroline);dinitrate
CID 139206065
disilver;bis(10H-benzo[h]quinolin-10-ide);bis(N,N-dimethylcarbamodithioate);bis(platinum(2+));propan-2-one;diperchlorate
CID 139156306
copper;bis(1,10-phenanthroline);dinitrate;hydrate
CID 15478309
10H-benzo[h]quinolin-10-ide;2-pyridin-2-ylphenol;quinolin-8-ol;rhenium
CID 135973441
gold(1+);nitrobenzene;1,10-phenanthroline
CID 135082789
oxygen(2-);1,10-phenanthroline;vanadium(4+);sulfate
CID 11595345
bis(10H-benzo[h]quinolin-10-ide);iridium;10-methylbenzo[h]quinoline
CID 59480620
bis(1,10-phenanthroline);bis(9H-pyrido[3,4-b]indole);ruthenium(2+);bis(trifluoromethanesulfonate)
CID 53494986

Frequently Asked Questions

What is the IUPAC name of 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate (CID 56847686) is 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate is O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])[O-].[Pd].[c-]1cccc2ccc3cccnc3c12.c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate?
The InChIKey is ZQUNBARHWAZCAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8N.C12H12BN8.CHF3O3S.NO3.Pd/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;2-1(3,4)8(5,6)7;2-1(3)4;/h1-5,7-9H;1-12H;(H,5,6,7);;/q2*-1;;-1;/p-1.
What are the key properties of 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate?
10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate has a molecular weight of 774.80 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;trifluoromethanesulfonate;nitrate is sourced from PubChem (CID 56847686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).