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

C88H138Cl6Fe4N18O31 — CID 139120482

IUPACbis(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
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC#N.CC#N.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.O.O.[Fe+2].[Fe+2].[Fe+3].[Fe+3].[O-2].[O-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-]
InChIInChI=1S/4C18H26N4.3C4H8O.2C2H3N.6ClHO4.4Fe.2H2O.2O/c4*1-3-21(15-17-9-5-7-11-19-17)13-14-22(4-2)16-18-10-6-8-12-20-18;3*1-2-4-5-3-1;2*1-2-3;6*2-1(3,4)5;;;;;;;;/h4*5-12H,3-4,13-16H2,1-2H3;3*1-4H2;2*1H3;6*(H,2,3,4,5);;;;;2*1H2;;/q;;;;;;;;;;;;;;;2*+2;2*+3;;;2*-2/p-6
InChIKeyGZMUMNXVCWAWJY-UHFFFAOYSA-H
MW2380.26 g/mol
LogP-15.70
Rot. Bonds36

About 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

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 (PubChem CID 139120482) has the molecular formula C88H138Cl6Fe4N18O31 and a molecular weight of 2380.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID139120482
Molecular FormulaC88H138Cl6Fe4N18O31
Molecular Weight2380.26 g/mol
Exact Mass2376.53
IUPAC Namebis(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
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC#N.CC#N.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.O.O.[Fe+2].[Fe+2].[Fe+3].[Fe+3].[O-2].[O-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-]
InChIInChI=1S/4C18H26N4.3C4H8O.2C2H3N.6ClHO4.4Fe.2H2O.2O/c4*1-3-21(15-17-9-5-7-11-19-17)13-14-22(4-2)16-18-10-6-8-12-20-18;3*1-2-4-5-3-1;2*1-2-3;6*2-1(3,4)5;;;;;;;;/h4*5-12H,3-4,13-16H2,1-2H3;3*1-4H2;2*1H3;6*(H,2,3,4,5);;;;;2*1H2;;/q;;;;;;;;;;;;;;;2*+2;2*+3;;;2*-2/p-6
InChIKeyGZMUMNXVCWAWJY-UHFFFAOYSA-H
XLogP-15.70
TPSA877.75 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002380.26
LogP ≤ 5-15.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(La(tpen)(OH))2(Otf)4.3CH3CN
CID 139152416
bis(acetonitrile);iron(3+);bis(iron(4+));tris(oxygen(2-));tris(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate)
CID 168337013
bis(iron(3+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(trifluoromethanesulfonate);dihydroxide
CID 168337016
bis(iron(3+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate);hydroxide;hydrate
CID 168337078
Tetrakis(bis(pyridin-2-ylmethyl)azanide);bis(iron(2+))
CID 139115232
Cu-tpbn
CID 139048259
bis(oxygen(2-));bis(propan-2-one);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);rhenium;tetrahexafluorophosphate;tetrahydrate
CID 139057412
bis(2,2':6',2''-terpyridine-kappa^3^N)zinc(II) hexaoxo-mu-peroxo-disulfate(VI) dihydrate N,N-dimethylformamide solvate
CID 139059230
Pentakis(2,6-dipyridin-2-ylpyridine);pentakis(lead(2+));decaperchlorate
CID 139060571
Di-mu-oxido-bis{bis[N,N'-bis(2-pyridylpyridyl)ethane-1,2-diamine]manganese(III,IV)} tris(perchlorate) hexahydrate
CID 139060783
Bis[4'-(1,4,7,10-tetraoxa-13-azacyclopentadecan-13-yl)-2,2':6',2''-terpyridine]cobalt(III) tris(perchlorate) methanol monosolvate monohydrate
CID 139087567
{1,1'-Bis[(pyridin-2-yl)methyl]-2,2'-bipiperidyl}(perchlorato)copper(II) perchlorate
CID 139088374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.C1CCOC1.C1CCOC1.CC#N.CC#N.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.CCN(CCN(CC)Cc1ccccn1)Cc1ccccn1.O.O.[Fe+2].[Fe+2].[Fe+3].[Fe+3].[O-2].[O-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-].
What is the InChIKey of 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?
The InChIKey is GZMUMNXVCWAWJY-UHFFFAOYSA-H. The full InChI is InChI=1S/4C18H26N4.3C4H8O.2C2H3N.6ClHO4.4Fe.2H2O.2O/c4*1-3-21(15-17-9-5-7-11-19-17)13-14-22(4-2)16-18-10-6-8-12-20-18;3*1-2-4-5-3-1;2*1-2-3;6*2-1(3,4)5;;;;;;;;/h4*5-12H,3-4,13-16H2,1-2H3;3*1-4H2;2*1H3;6*(H,2,3,4,5);;;;;2*1H2;;/q;;;;;;;;;;;;;;;2*+2;2*+3;;;2*-2/p-6.
What are the key properties of 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?
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 has a molecular weight of 2380.26 g/mol, XLogP of -15.70, 36 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139120482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).