dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate

C76H76Cl8N36Ni4O33 — CID 139118829

IUPACdodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate
SMILESC1CCOC1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIInChI=1S/4C12H8N6.C4H8O.12C2H3N.8ClHO4.4Ni/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;1-2-4-5-3-1;12*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;1-4H2;12*1H3;8*(H,2,3,4,5);;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyMOWWSOVKPOLSAQ-UHFFFAOYSA-F
MW2540.06 g/mol
LogP-25.34
Rot. Bonds8

About dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate

dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate (PubChem CID 139118829) has the molecular formula C76H76Cl8N36Ni4O33 and a molecular weight of 2540.06 g/mol. Its IUPAC name is dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate.

Molecular Properties

Compound Namedodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate
PubChem CID139118829
Molecular FormulaC76H76Cl8N36Ni4O33
Molecular Weight2540.06 g/mol
Exact Mass2532.03
IUPAC Namedodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate
SMILESC1CCOC1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1
InChIInChI=1S/4C12H8N6.C4H8O.12C2H3N.8ClHO4.4Ni/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;1-2-4-5-3-1;12*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;1-4H2;12*1H3;8*(H,2,3,4,5);;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyMOWWSOVKPOLSAQ-UHFFFAOYSA-F
XLogP-25.34
TPSA1341.99 Ų
H-Bond Donors
H-Bond Acceptors69
Rotatable Bonds8
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002540.06
LogP ≤ 5-25.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1069

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Related Compounds

[Zn4(bptz)4(CH3CN)8][BF4]8psi4CH3CN
CID 139118830
Fe(II) Square with bptz and [BF4]-
CID 139121869
octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate
CID 139130588
Bis(acetonitrile);bis(cobalt(2+));ethoxyethane;tris(2-pyridin-2-yl-6-[2-(6-pyridin-2-yl-2-pyridinyl)ethynyl]pyridine);tetraperchlorate
CID 139161474
Bis(acetonitrile);bis(cyano-[1-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)tetrazol-5-yl]azanide);bis(cyano-[1-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)tetrazol-5-yl]azanide);tetrakis(iron(2+));oxolane;dodecakis(pyridine)
CID 168306977
Dioxidanium;bis(acetonitrile);bis(iron(2+));bis(2-(5-pyridin-2-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)pyridine);tetraperchlorate
CID 168336934
Dizinc;tetrakis(acetonitrile);tris(3,6-dipyridin-2-ylpyridazine);tetraperchlorate
CID 168342791
Bis(dichloroplatinum);bis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);platinum
CID 154625823
Bis(dichloroplatinum(2+));bis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);platinum(2+)
CID 154625824
bis(acetonitrile);tetrakis(N,N'-diethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);bis(iron(2+));bis(iron(3+));oxolane;bis(oxygen(2-));hexaperchlorate;dihydrate
CID 139120482
Carbon monoxide;tris(dichloromethane);rhenium;tris(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine)
CID 139159528

Frequently Asked Questions

What is the IUPAC name of dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate?
The IUPAC name of dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate (CID 139118829) is dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate.
What is the SMILES notation for dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate?
The canonical SMILES for dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate is C1CCOC1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.c1ccc(-c2nnc(-c3ccccn3)nn2)nc1.
What is the InChIKey of dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate?
The InChIKey is MOWWSOVKPOLSAQ-UHFFFAOYSA-F. The full InChI is InChI=1S/4C12H8N6.C4H8O.12C2H3N.8ClHO4.4Ni/c4*1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10;1-2-4-5-3-1;12*1-2-3;8*2-1(3,4)5;;;;/h4*1-8H;1-4H2;12*1H3;8*(H,2,3,4,5);;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;4*+2/p-8.
What are the key properties of dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate?
dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate has a molecular weight of 2540.06 g/mol, XLogP of -25.34, 8 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for dodecakis(acetonitrile);tetrakis(3,6-dipyridin-2-yl-1,2,4,5-tetrazine);tetrakis(nickel(2+));oxolane;octaperchlorate is sourced from PubChem (CID 139118829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).