tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide

C62H67F12La2N15O14S4 — CID 139152416

IUPACtris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide
SMILESCC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3].[La+3].[OH-].[OH-].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C26H28N6.3C2H3N.4CHF3O3S.2La.2H2O/c2*1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;3*1-2-3;4*2-1(3,4)8(5,6)7;;;;/h2*1-16H,17-22H2;3*1H3;4*(H,5,6,7);;;2*1H2/q;;;;;;;;;2*+3;;/p-6
InChIKeyDMAZYHPBYYXUKK-UHFFFAOYSA-H
MW1880.37 g/mol
LogP9.38
Rot. Bonds22

About tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide

tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide (PubChem CID 139152416) has the molecular formula C62H67F12La2N15O14S4 and a molecular weight of 1880.37 g/mol. Its IUPAC name is tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide.

Molecular Properties

Compound Nametris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide
PubChem CID139152416
Molecular FormulaC62H67F12La2N15O14S4
Molecular Weight1880.37 g/mol
Exact Mass1879.18
IUPAC Nametris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide
SMILESCC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3].[La+3].[OH-].[OH-].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/2C26H28N6.3C2H3N.4CHF3O3S.2La.2H2O/c2*1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;3*1-2-3;4*2-1(3,4)8(5,6)7;;;;/h2*1-16H,17-22H2;3*1H3;4*(H,5,6,7);;;2*1H2/q;;;;;;;;;2*+3;;/p-6
InChIKeyDMAZYHPBYYXUKK-UHFFFAOYSA-H
XLogP9.38
TPSA476.25 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.37
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide with MolForge

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Related Compounds

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bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
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CID 139069164
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CID 139106827
Tetrakis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(rhodium(2+));tetrakis(trifluoromethanesulfonate)
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Bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate);chloroform;manganese;manganese(3+);tetrakis(oxygen(2-));bis(trifluoromethanesulfonate);triperchlorate
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tetracopper;tetrakis(N,N-bis[(6-methyl-2-pyridinyl)methyl]-1-pyridin-2-ylmethanamine);ethoxyethane;tetrakis(trifluoromethanesulfonate);tetrahydroxide
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Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide?
The IUPAC name of tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide (CID 139152416) is tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide.
What is the SMILES notation for tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide?
The canonical SMILES for tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide is CC#N.CC#N.CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[La+3].[La+3].[OH-].[OH-].c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide?
The InChIKey is DMAZYHPBYYXUKK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C26H28N6.3C2H3N.4CHF3O3S.2La.2H2O/c2*1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26;3*1-2-3;4*2-1(3,4)8(5,6)7;;;;/h2*1-16H,17-22H2;3*1H3;4*(H,5,6,7);;;2*1H2/q;;;;;;;;;2*+3;;/p-6.
What are the key properties of tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide?
tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide has a molecular weight of 1880.37 g/mol, XLogP of 9.38, 22 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);bis(lanthanum(3+));bis(N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethane-1,2-diamine);tetrakis(trifluoromethanesulfonate);dihydroxide is sourced from PubChem (CID 139152416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).