tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate

C61H56BCl6F4N12Ni3O8S4 — CID 139152974

IUPACtris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate
SMILESCc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1.ClCCl.ClCCl.ClCCl.F[B-](F)(F)F.[Ni+2].[Ni+2].[Ni+3].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/2C19H17N3O4S2.2C10H8N3.3CH2Cl2.BF4.3Ni/c2*1-14-6-10-16(11-7-14)27(23,24)21-18-4-3-5-19(20-18)22-28(25,26)17-12-8-15(2)9-13-17;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;3*2-1-3;2-1(3,4)5;;;/h2*3-13H,1-2H3;2*1-8H;3*1H2;;;;/q2*-2;2*-1;;;;-1;2*+2;+3
InChIKeyYVRKILJZYNZPOO-UHFFFAOYSA-N
MW1689.06 g/mol
LogP20.16
Rot. Bonds16

About tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate

tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate (PubChem CID 139152974) has the molecular formula C61H56BCl6F4N12Ni3O8S4 and a molecular weight of 1689.06 g/mol. Its IUPAC name is tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate.

Molecular Properties

Compound Nametris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate
PubChem CID139152974
Molecular FormulaC61H56BCl6F4N12Ni3O8S4
Molecular Weight1689.06 g/mol
Exact Mass1682.94
IUPAC Nametris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate
SMILESCc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1.ClCCl.ClCCl.ClCCl.F[B-](F)(F)F.[Ni+2].[Ni+2].[Ni+3].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1
InChIInChI=1S/2C19H17N3O4S2.2C10H8N3.3CH2Cl2.BF4.3Ni/c2*1-14-6-10-16(11-7-14)27(23,24)21-18-4-3-5-19(20-18)22-28(25,26)17-12-8-15(2)9-13-17;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;3*2-1-3;2-1(3,4)5;;;/h2*3-13H,1-2H3;2*1-8H;3*1H2;;;;/q2*-2;2*-1;;;;-1;2*+2;+3
InChIKeyYVRKILJZYNZPOO-UHFFFAOYSA-N
XLogP20.16
TPSA298.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.06
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate?
The IUPAC name of 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) is tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate.
What is the SMILES notation for tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate?
The canonical SMILES for tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate is Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1.Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1.ClCCl.ClCCl.ClCCl.F[B-](F)(F)F.[Ni+2].[Ni+2].[Ni+3].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.
What is the InChIKey of tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate?
The InChIKey is YVRKILJZYNZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17N3O4S2.2C10H8N3.3CH2Cl2.BF4.3Ni/c2*1-14-6-10-16(11-7-14)27(23,24)21-18-4-3-5-19(20-18)22-28(25,26)17-12-8-15(2)9-13-17;2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;3*2-1-3;2-1(3,4)5;;;/h2*3-13H,1-2H3;2*1-8H;3*1H2;;;;/q2*-2;2*-1;;;;-1;2*+2;+3.
What are the key properties of tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate?
tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate has a molecular weight of 1689.06 g/mol, XLogP of 20.16, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dichloromethane);bis(dipyridin-2-ylazanide);bis((4-methylphenyl)sulfonyl-[6-(4-methylphenyl)sulfonylazanidyl-2-pyridinyl]azanide);bis(nickel(2+));nickel(3+);tetrafluoroborate is sourced from PubChem (CID 139152974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).