hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate

C86H72Cl12F12N20Ni5O8P2S4 — CID 139174958

IUPAChexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
SMILESCS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C20H15N5O2S.6CH2Cl2.2F6P.5Ni/c4*1-28(26,27)25-19-12-8-15-7-11-18(23-20(15)24-19)22-17-10-9-16(13-21-17)14-5-3-2-4-6-14;6*2-1-3;2*1-7(2,3,4,5)6;;;;;/h4*2-13H,1H3;6*1H2;;;;;;;/q4*-2;;;;;;;2*-1;5*+2
InChIKeyBRPYSAZGMHIUMC-UHFFFAOYSA-N
MW2650.75 g/mol
LogP35.26
Rot. Bonds20

About hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate

hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate (PubChem CID 139174958) has the molecular formula C86H72Cl12F12N20Ni5O8P2S4 and a molecular weight of 2650.75 g/mol. Its IUPAC name is hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate.

Molecular Properties

Compound Namehexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
PubChem CID139174958
Molecular FormulaC86H72Cl12F12N20Ni5O8P2S4
Molecular Weight2650.75 g/mol
Exact Mass2639.70
IUPAC Namehexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
SMILESCS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C20H15N5O2S.6CH2Cl2.2F6P.5Ni/c4*1-28(26,27)25-19-12-8-15-7-11-18(23-20(15)24-19)22-17-10-9-16(13-21-17)14-5-3-2-4-6-14;6*2-1-3;2*1-7(2,3,4,5)6;;;;;/h4*2-13H,1H3;6*1H2;;;;;;;/q4*-2;;;;;;;2*-1;5*+2
InChIKeyBRPYSAZGMHIUMC-UHFFFAOYSA-N
XLogP35.26
TPSA404.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002650.75
LogP ≤ 535.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
The IUPAC name of hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate (CID 139174958) is hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate.
What is the SMILES notation for hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
The canonical SMILES for hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate is CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.CS(=O)(=O)[N-]c1ccc2ccc([N-]c3ccc(-c4ccccc4)cn3)nc2n1.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
The InChIKey is BRPYSAZGMHIUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H15N5O2S.6CH2Cl2.2F6P.5Ni/c4*1-28(26,27)25-19-12-8-15-7-11-18(23-20(15)24-19)22-17-10-9-16(13-21-17)14-5-3-2-4-6-14;6*2-1-3;2*1-7(2,3,4,5)6;;;;;/h4*2-13H,1H3;6*1H2;;;;;;;/q4*-2;;;;;;;2*-1;5*+2.
What are the key properties of hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate has a molecular weight of 2650.75 g/mol, XLogP of 35.26, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(dichloromethane);tetrakis(methylsulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate is sourced from PubChem (CID 139174958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).