trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate

C65H60F12N10O15S4Zn3 — CID 71656189

IUPACtrizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate
SMILESO=C([O-])[O-].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.[Zn+2].[Zn+2].[Zn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccc2CN(Cc2ccccc2CN(Cc2ccccn2)Cc2ccccn2)Cc2ccccc2CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C60H60N10.4CHF3O3S.CH2O3.3Zn/c1-4-22-52(40-68(43-55-25-7-13-31-61-55)44-56-26-8-14-32-62-56)49(19-1)37-67(38-50-20-2-5-23-53(50)41-69(45-57-27-9-15-33-63-57)46-58-28-10-16-34-64-58)39-51-21-3-6-24-54(51)42-70(47-59-29-11-17-35-65-59)48-60-30-12-18-36-66-60;4*2-1(3,4)8(5,6)7;2-1(3)4;;;/h1-36H,37-48H2;4*(H,5,6,7);(H2,2,3,4);;;/q;;;;;;3*+2/p-6
InChIKeyOTTXSALRMHBOPK-UHFFFAOYSA-H
MW1773.66 g/mol
LogP8.62
Rot. Bonds24

About trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate

trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate (PubChem CID 71656189) has the molecular formula C65H60F12N10O15S4Zn3 and a molecular weight of 1773.66 g/mol. Its IUPAC name is trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate.

Molecular Properties

Compound Nametrizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate
PubChem CID71656189
Molecular FormulaC65H60F12N10O15S4Zn3
Molecular Weight1773.66 g/mol
Exact Mass1768.08
IUPAC Nametrizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate
SMILESO=C([O-])[O-].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.[Zn+2].[Zn+2].[Zn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccc2CN(Cc2ccccc2CN(Cc2ccccn2)Cc2ccccn2)Cc2ccccc2CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C60H60N10.4CHF3O3S.CH2O3.3Zn/c1-4-22-52(40-68(43-55-25-7-13-31-61-55)44-56-26-8-14-32-62-56)49(19-1)37-67(38-50-20-2-5-23-53(50)41-69(45-57-27-9-15-33-63-57)46-58-28-10-16-34-64-58)39-51-21-3-6-24-54(51)42-70(47-59-29-11-17-35-65-59)48-60-30-12-18-36-66-60;4*2-1(3,4)8(5,6)7;2-1(3)4;;;/h1-36H,37-48H2;4*(H,5,6,7);(H2,2,3,4);;;/q;;;;;;3*+2/p-6
InChIKeyOTTXSALRMHBOPK-UHFFFAOYSA-H
XLogP8.62
TPSA382.29 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.66
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)
CID 71656185
trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;hexakis(trifluoromethanesulfonate)
CID 71656186
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Bis(16,17-dimethyl-12,21-diazoniaheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene);tetrakis(trifluoromethanesulfonate)
CID 139092552
Cu(OTf)2(2,5-Mes2py)2
CID 139135970
Dicopper;octakis(4-phenylpyridine);tetrakis(trifluoromethanesulfonate)
CID 168351779
2-(1-Phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
CID 153440364
trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;carbonate;tetraperchlorate
CID 71656188
bis(cobalt(2+));methanol;bis(N,N,4-tris(pyridin-2-ylmethyl)aniline);disulfate
CID 139194980
Diaquabis(trifluoromethanesulfonate)bis[copper(N22)] Complex Bis(trifluoromethanesulfonate)
CID 171382217

Frequently Asked Questions

What is the IUPAC name of trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate?
The IUPAC name of trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate (CID 71656189) is trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate.
What is the SMILES notation for trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate?
The canonical SMILES for trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate is O=C([O-])[O-].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.[Zn+2].[Zn+2].[Zn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccc2CN(Cc2ccccc2CN(Cc2ccccn2)Cc2ccccn2)Cc2ccccc2CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate?
The InChIKey is OTTXSALRMHBOPK-UHFFFAOYSA-H. The full InChI is InChI=1S/C60H60N10.4CHF3O3S.CH2O3.3Zn/c1-4-22-52(40-68(43-55-25-7-13-31-61-55)44-56-26-8-14-32-62-56)49(19-1)37-67(38-50-20-2-5-23-53(50)41-69(45-57-27-9-15-33-63-57)46-58-28-10-16-34-64-58)39-51-21-3-6-24-54(51)42-70(47-59-29-11-17-35-65-59)48-60-30-12-18-36-66-60;4*2-1(3,4)8(5,6)7;2-1(3)4;;;/h1-36H,37-48H2;4*(H,5,6,7);(H2,2,3,4);;;/q;;;;;;3*+2/p-6.
What are the key properties of trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate?
trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate has a molecular weight of 1773.66 g/mol, XLogP of 8.62, 24 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;tetrakis(trifluoromethanesulfonate);carbonate is sourced from PubChem (CID 71656189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).