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)

C66H60F18N10O18S6Zn3 — CID 71656186

IUPACtrizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;hexakis(trifluoromethanesulfonate)
SMILESO=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.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/C60H60N10.6CHF3O3S.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;6*2-1(3,4)8(5,6)7;;;/h1-36H,37-48H2;6*(H,5,6,7);;;/q;;;;;;;3*+2/p-6
InChIKeyBMQCZMRCEAVEAC-UHFFFAOYSA-H
MW2011.79 g/mol
LogP11.17
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;hexakis(trifluoromethanesulfonate)

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) (PubChem CID 71656186) has the molecular formula C66H60F18N10O18S6Zn3 and a molecular weight of 2011.79 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;hexakis(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;hexakis(trifluoromethanesulfonate)
PubChem CID71656186
Molecular FormulaC66H60F18N10O18S6Zn3
Molecular Weight2011.79 g/mol
Exact Mass2006.00
IUPAC Nametrizinc;1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis[[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]methanamine;hexakis(trifluoromethanesulfonate)
SMILESO=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.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/C60H60N10.6CHF3O3S.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;6*2-1(3,4)8(5,6)7;;;/h1-36H,37-48H2;6*(H,5,6,7);;;/q;;;;;;;3*+2/p-6
InChIKeyBMQCZMRCEAVEAC-UHFFFAOYSA-H
XLogP11.17
TPSA433.50 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002011.79
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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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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;hexakis(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;hexakis(trifluoromethanesulfonate) (CID 71656186) is 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).
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;hexakis(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;hexakis(trifluoromethanesulfonate) is 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.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;hexakis(trifluoromethanesulfonate)?
The InChIKey is BMQCZMRCEAVEAC-UHFFFAOYSA-H. The full InChI is InChI=1S/C60H60N10.6CHF3O3S.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;6*2-1(3,4)8(5,6)7;;;/h1-36H,37-48H2;6*(H,5,6,7);;;/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;hexakis(trifluoromethanesulfonate)?
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) has a molecular weight of 2011.79 g/mol, XLogP of 11.17, 24 rotatable bonds, 0 hydrogen bond donors, and 28 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;hexakis(trifluoromethanesulfonate) is sourced from PubChem (CID 71656186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).