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)

C64H61F12N10O16PS4Zn3 — CID 71656185

IUPACtrizinc;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)
SMILESO=P([O-])([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.H3O4P.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;1-5(2,3)4;;;/h1-36H,37-48H2;4*(H,5,6,7);(H3,1,2,3,4);;;/q;;;;;;3*+2/p-6
InChIKeyFSDQMUWCDQGNRN-UHFFFAOYSA-H
MW1809.63 g/mol
LogP8.87
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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)

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) (PubChem CID 71656185) has the molecular formula C64H61F12N10O16PS4Zn3 and a molecular weight of 1809.63 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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate).

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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)
PubChem CID71656185
Molecular FormulaC64H61F12N10O16PS4Zn3
Molecular Weight1809.63 g/mol
Exact Mass1804.06
IUPAC Nametrizinc;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)
SMILESO=P([O-])([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.H3O4P.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;1-5(2,3)4;;;/h1-36H,37-48H2;4*(H,5,6,7);(H3,1,2,3,4);;;/q;;;;;;3*+2/p-6
InChIKeyFSDQMUWCDQGNRN-UHFFFAOYSA-H
XLogP8.87
TPSA402.52 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.63
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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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;hexakis(trifluoromethanesulfonate)
CID 71656186
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
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
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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)?
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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate) (CID 71656185) is 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).
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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)?
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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate) is O=P([O-])([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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)?
The InChIKey is FSDQMUWCDQGNRN-UHFFFAOYSA-H. The full InChI is InChI=1S/C60H60N10.4CHF3O3S.H3O4P.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;1-5(2,3)4;;;/h1-36H,37-48H2;4*(H,5,6,7);(H3,1,2,3,4);;;/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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate)?
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) has a molecular weight of 1809.63 g/mol, XLogP of 8.87, 24 rotatable bonds, 1 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;hydrogen phosphate;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 71656185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).