carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate

C84H64F12N20Ni5O14P2S4 — CID 139174960

IUPACcarbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate
SMILESCc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C20H15N5O2S.4CO.2F6P.5Ni.2H2O/c4*1-14-5-9-16(10-6-14)28(26,27)25-19-12-8-15-7-11-18(23-20(15)24-19)22-17-4-2-3-13-21-17;4*1-2;2*1-7(2,3,4,5)6;;;;;;;/h4*2-13H,1H3;;;;;;;;;;;;2*1H2/q4*-2;;;;;2*-1;5*+2;;
InChIKeyGBGOAVULAXILMA-UHFFFAOYSA-N
MW2289.22 g/mol
LogP25.21
Rot. Bonds20

About carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate

carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate (PubChem CID 139174960) has the molecular formula C84H64F12N20Ni5O14P2S4 and a molecular weight of 2289.22 g/mol. Its IUPAC name is carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate.

Molecular Properties

Compound Namecarbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate
PubChem CID139174960
Molecular FormulaC84H64F12N20Ni5O14P2S4
Molecular Weight2289.22 g/mol
Exact Mass2283.98
IUPAC Namecarbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate
SMILESCc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C20H15N5O2S.4CO.2F6P.5Ni.2H2O/c4*1-14-5-9-16(10-6-14)28(26,27)25-19-12-8-15-7-11-18(23-20(15)24-19)22-17-4-2-3-13-21-17;4*1-2;2*1-7(2,3,4,5)6;;;;;;;/h4*2-13H,1H3;;;;;;;;;;;;2*1H2/q4*-2;;;;;2*-1;5*+2;;
InChIKeyGBGOAVULAXILMA-UHFFFAOYSA-N
XLogP25.21
TPSA546.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002289.22
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate?
The IUPAC name of carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate (CID 139174960) is carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate.
What is the SMILES notation for carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate?
The canonical SMILES for carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate is Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccccn4)nc3n2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O.O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate?
The InChIKey is GBGOAVULAXILMA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H15N5O2S.4CO.2F6P.5Ni.2H2O/c4*1-14-5-9-16(10-6-14)28(26,27)25-19-12-8-15-7-11-18(23-20(15)24-19)22-17-4-2-3-13-21-17;4*1-2;2*1-7(2,3,4,5)6;;;;;;;/h4*2-13H,1H3;;;;;;;;;;;;2*1H2/q4*-2;;;;;2*-1;5*+2;;.
What are the key properties of carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate?
carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate has a molecular weight of 2289.22 g/mol, XLogP of 25.21, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;tetrakis((4-methylphenyl)sulfonyl-(7-pyridin-2-ylazanidyl-1,8-naphthyridin-2-yl)azanide);pentakis(nickel(2+));dihexafluorophosphate;dihydrate is sourced from PubChem (CID 139174960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).