octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate

C112H92Cl16F12N20Ni5O8P2S4 — CID 139174956

IUPACoctakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
SMILESCc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.ClCCl.ClCCl.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/4C26H19N5O2S.8CH2Cl2.2F6P.5Ni/c4*1-18-7-12-22(13-8-18)34(32,33)31-25-16-10-20-9-15-24(29-26(20)30-25)28-23-14-11-21(17-27-23)19-5-3-2-4-6-19;8*2-1-3;2*1-7(2,3,4,5)6;;;;;/h4*2-17H,1H3;8*1H2;;;;;;;/q4*-2;;;;;;;;;2*-1;5*+2
InChIKeyXGKYUSAGTOAEPW-UHFFFAOYSA-N
MW3125.00 g/mol
LogP45.05
Rot. Bonds24

About octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate

octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate (PubChem CID 139174956) has the molecular formula C112H92Cl16F12N20Ni5O8P2S4 and a molecular weight of 3125.00 g/mol. Its IUPAC name is octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate.

Molecular Properties

Compound Nameoctakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
PubChem CID139174956
Molecular FormulaC112H92Cl16F12N20Ni5O8P2S4
Molecular Weight3125.00 g/mol
Exact Mass3111.74
IUPAC Nameoctakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate
SMILESCc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.ClCCl.ClCCl.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/4C26H19N5O2S.8CH2Cl2.2F6P.5Ni/c4*1-18-7-12-22(13-8-18)34(32,33)31-25-16-10-20-9-15-24(29-26(20)30-25)28-23-14-11-21(17-27-23)19-5-3-2-4-6-19;8*2-1-3;2*1-7(2,3,4,5)6;;;;;/h4*2-17H,1H3;8*1H2;;;;;;;/q4*-2;;;;;;;;;2*-1;5*+2
InChIKeyXGKYUSAGTOAEPW-UHFFFAOYSA-N
XLogP45.05
TPSA404.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003125.00
LogP ≤ 545.05
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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Related Compounds

tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate
CID 139152974
(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
CID 14823799
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
azulene;4-methylbenzenesulfonic acid
CID 172756596
5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 21044112
sodium benzenesulfonyl(pyridin-2-yl)azanide
CID 88642249
1-(5-phenyl-2-pyridinyl)ethanone
CID 12054301
N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
CID 154722258
(4-methylphenyl)sulfonyl-(4-tritylphenyl)azanide
CID 177423613
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378

Frequently Asked Questions

What is the IUPAC name of octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
The IUPAC name of octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate (CID 139174956) is octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate.
What is the SMILES notation for octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
The canonical SMILES for octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate is Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2ccc3ccc([N-]c4ccc(-c5ccccc5)cn4)nc3n2)cc1.ClCCl.ClCCl.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 octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
The InChIKey is XGKYUSAGTOAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H19N5O2S.8CH2Cl2.2F6P.5Ni/c4*1-18-7-12-22(13-8-18)34(32,33)31-25-16-10-20-9-15-24(29-26(20)30-25)28-23-14-11-21(17-27-23)19-5-3-2-4-6-19;8*2-1-3;2*1-7(2,3,4,5)6;;;;;/h4*2-17H,1H3;8*1H2;;;;;;;/q4*-2;;;;;;;;;2*-1;5*+2.
What are the key properties of octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate?
octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate has a molecular weight of 3125.00 g/mol, XLogP of 45.05, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(dichloromethane);tetrakis((4-methylphenyl)sulfonyl-[7-[(5-phenyl-2-pyridinyl)azanidyl]-1,8-naphthyridin-2-yl]azanide);pentakis(nickel(2+));dihexafluorophosphate is sourced from PubChem (CID 139174956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).