zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate

C35H33Cl2N9O8Zn — CID 139131952

IUPACzinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
SMILESCC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(CN(Cc2ccccn2)Cc2cn(-c3ccc4cc5ccccc5cc4c3)nn2)nc1
InChIInChI=1S/C29H24N6.3C2H3N.2ClHO4.Zn/c1-2-8-23-16-25-17-29(12-11-24(25)15-22(23)7-1)35-21-28(32-33-35)20-34(18-26-9-3-5-13-30-26)19-27-10-4-6-14-31-27;3*1-2-3;2*2-1(3,4)5;/h1-17,21H,18-20H2;3*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyLJYIZZROINAYSK-UHFFFAOYSA-L
MW844.00 g/mol
LogP-2.36
Rot. Bonds7

About zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate

zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate (PubChem CID 139131952) has the molecular formula C35H33Cl2N9O8Zn and a molecular weight of 844.00 g/mol. Its IUPAC name is zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate.

Molecular Properties

Compound Namezinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
PubChem CID139131952
Molecular FormulaC35H33Cl2N9O8Zn
Molecular Weight844.00 g/mol
Exact Mass841.11
IUPAC Namezinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate
SMILESCC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(CN(Cc2ccccn2)Cc2cn(-c3ccc4cc5ccccc5cc4c3)nn2)nc1
InChIInChI=1S/C29H24N6.3C2H3N.2ClHO4.Zn/c1-2-8-23-16-25-17-29(12-11-24(25)15-22(23)7-1)35-21-28(32-33-35)20-34(18-26-9-3-5-13-30-26)19-27-10-4-6-14-31-27;3*1-2-3;2*2-1(3,4)5;/h1-17,21H,18-20H2;3*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyLJYIZZROINAYSK-UHFFFAOYSA-L
XLogP-2.36
TPSA315.58 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.00
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid
CID 134263999
zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate
CID 139059965
6-[4-(bromomethyl)triazol-1-yl]quinoline
CID 62634784
bis(N-(anthracen-9-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine);cobalt
CID 10079223
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
3-(1-naphthalen-2-yltriazol-4-yl)propan-1-amine
CID 106220432
N-ethyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
CID 101362186
zinc;2-pyridin-2-yl-N,N-bis(2-pyridin-2-ylethyl)ethanamine;diperchlorate
CID 139055995
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
methanol;bis(nickel(2+));bis(1,10-phenanthroline);1-N,1-N,3-N,3-N-tetrakis(pyridin-2-ylmethyl)benzene-1,3-diamine;tetraperchlorate;tetrahydrate
CID 139239031
tris(acetonitrile);N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;tris(copper(1+));heptakis(dichloromethane);trihexafluorophosphate
CID 139162535

Frequently Asked Questions

What is the IUPAC name of zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?
The IUPAC name of zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate (CID 139131952) is zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate.
What is the SMILES notation for zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?
The canonical SMILES for zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate is CC#N.CC#N.CC#N.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(CN(Cc2ccccn2)Cc2cn(-c3ccc4cc5ccccc5cc4c3)nn2)nc1.
What is the InChIKey of zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?
The InChIKey is LJYIZZROINAYSK-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H24N6.3C2H3N.2ClHO4.Zn/c1-2-8-23-16-25-17-29(12-11-24(25)15-22(23)7-1)35-21-28(32-33-35)20-34(18-26-9-3-5-13-30-26)19-27-10-4-6-14-31-27;3*1-2-3;2*2-1(3,4)5;/h1-17,21H,18-20H2;3*1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2.
What are the key properties of zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate?
zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate has a molecular weight of 844.00 g/mol, XLogP of -2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(acetonitrile);N-[(1-anthracen-2-yltriazol-4-yl)methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;diperchlorate is sourced from PubChem (CID 139131952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).