chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate

C88H62Cl24F6N18Ni4O7S4 — CID 139169447

IUPACchloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1
InChIInChI=1S/4C19H13N4.8CHCl3.2CHF3O3S.2CNS.4Ni.H2O/c4*1-2-5-14(6-3-1)16-9-10-17(21-13-16)22-18-11-8-15-7-4-12-20-19(15)23-18;8*2-1(3)4;2*2-1(3,4)8(5,6)7;2*2-1-3;;;;;/h4*1-13H;8*1H;2*(H,5,6,7);;;;;;;1H2/q4*-1;;;;;;;;;;;2*-1;4*+2;/p-2
InChIKeyYUWPCBQZVCAAOG-UHFFFAOYSA-L
MW2811.48 g/mol
LogP36.59
Rot. Bonds12

About chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate

chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate (PubChem CID 139169447) has the molecular formula C88H62Cl24F6N18Ni4O7S4 and a molecular weight of 2811.48 g/mol. Its IUPAC name is chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate.

Molecular Properties

Compound Namechloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate
PubChem CID139169447
Molecular FormulaC88H62Cl24F6N18Ni4O7S4
Molecular Weight2811.48 g/mol
Exact Mass2795.38
IUPAC Namechloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate
SMILESClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1
InChIInChI=1S/4C19H13N4.8CHCl3.2CHF3O3S.2CNS.4Ni.H2O/c4*1-2-5-14(6-3-1)16-9-10-17(21-13-16)22-18-11-8-15-7-4-12-20-19(15)23-18;8*2-1(3)4;2*2-1(3,4)8(5,6)7;2*2-1-3;;;;;/h4*1-13H;8*1H;2*(H,5,6,7);;;;;;;1H2/q4*-1;;;;;;;;;;;2*-1;4*+2;/p-2
InChIKeyYUWPCBQZVCAAOG-UHFFFAOYSA-L
XLogP36.59
TPSA401.58 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002811.48
LogP ≤ 536.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate?
The IUPAC name of chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate (CID 139169447) is chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate.
What is the SMILES notation for chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate?
The canonical SMILES for chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate is ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.c1ccc(-c2ccc([N-]c3ccc4cccnc4n3)nc2)cc1.
What is the InChIKey of chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate?
The InChIKey is YUWPCBQZVCAAOG-UHFFFAOYSA-L. The full InChI is InChI=1S/4C19H13N4.8CHCl3.2CHF3O3S.2CNS.4Ni.H2O/c4*1-2-5-14(6-3-1)16-9-10-17(21-13-16)22-18-11-8-15-7-4-12-20-19(15)23-18;8*2-1(3)4;2*2-1(3,4)8(5,6)7;2*2-1-3;;;;;/h4*1-13H;8*1H;2*(H,5,6,7);;;;;;;1H2/q4*-1;;;;;;;;;;;2*-1;4*+2;/p-2.
What are the key properties of chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate?
chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate has a molecular weight of 2811.48 g/mol, XLogP of 36.59, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;tetrakis(1,8-naphthyridin-2-yl-(5-phenyl-2-pyridinyl)azanide);tetrakis(nickel(2+));bis(trifluoromethanesulfonate);diisothiocyanate;hydrate is sourced from PubChem (CID 139169447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).