4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)

C33H26BF6N11O8PdS2-4 — CID 56847684

IUPAC4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)
SMILESCc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])c1cc[c-]c2c1ccc1cccnc12.[Pd].c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C13H7N2O2.C12H12BN8.C6H7N.2CHF3O3S.Pd/c16-15(17)12-5-1-4-11-10(12)7-6-9-3-2-8-14-13(9)11;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;1-6-2-4-7-5-3-6;2*2-1(3,4)8(5,6)7;/h1-3,5-8H;1-12H;2-5H,1H3;2*(H,5,6,7);/q2*-1;;;;/p-2
InChIKeyOSOYJHXSLCXDRH-UHFFFAOYSA-L
MW999.99 g/mol
LogP4.99
Rot. Bonds5

About 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)

4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate) (PubChem CID 56847684) has the molecular formula C33H26BF6N11O8PdS2-4 and a molecular weight of 999.99 g/mol. Its IUPAC name is 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)
PubChem CID56847684
Molecular FormulaC33H26BF6N11O8PdS2-4
Molecular Weight999.99 g/mol
Exact Mass999.05
IUPAC Name4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)
SMILESCc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])c1cc[c-]c2c1ccc1cccnc12.[Pd].c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1
InChIInChI=1S/C13H7N2O2.C12H12BN8.C6H7N.2CHF3O3S.Pd/c16-15(17)12-5-1-4-11-10(12)7-6-9-3-2-8-14-13(9)11;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;1-6-2-4-7-5-3-6;2*2-1(3,4)8(5,6)7;/h1-3,5-8H;1-12H;2-5H,1H3;2*(H,5,6,7);/q2*-1;;;;/p-2
InChIKeyOSOYJHXSLCXDRH-UHFFFAOYSA-L
XLogP4.99
TPSA254.60 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.99
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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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Frequently Asked Questions

What is the IUPAC name of 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate) (CID 56847684) is 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate) is Cc1ccncc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=[N+]([O-])c1cc[c-]c2c1ccc1cccnc12.[Pd].c1cnn([B-](n2cccn2)(n2cccn2)n2cccn2)c1.
What is the InChIKey of 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)?
The InChIKey is OSOYJHXSLCXDRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H7N2O2.C12H12BN8.C6H7N.2CHF3O3S.Pd/c16-15(17)12-5-1-4-11-10(12)7-6-9-3-2-8-14-13(9)11;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;1-6-2-4-7-5-3-6;2*2-1(3,4)8(5,6)7;/h1-3,5-8H;1-12H;2-5H,1H3;2*(H,5,6,7);/q2*-1;;;;/p-2.
What are the key properties of 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate)?
4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate) has a molecular weight of 999.99 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridine;7-nitro-10H-benzo[h]quinolin-10-ide;palladium;tetra(pyrazol-1-yl)boranuide;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 56847684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).