1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate

C30H42Cl2N10NiO8 — CID 139131943

IUPAC1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
SMILES[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
InChIInChI=1S/C30H42N10.2ClHO4.Ni/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyJDPIIPJQXWOOGN-UHFFFAOYSA-L
MW800.33 g/mol
LogP-7.27
Rot. Bonds8

About 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate

1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate (PubChem CID 139131943) has the molecular formula C30H42Cl2N10NiO8 and a molecular weight of 800.33 g/mol. Its IUPAC name is 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate.

Molecular Properties

Compound Name1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
PubChem CID139131943
Molecular FormulaC30H42Cl2N10NiO8
Molecular Weight800.33 g/mol
Exact Mass798.19
IUPAC Name1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
SMILES[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
InChIInChI=1S/C30H42N10.2ClHO4.Ni/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyJDPIIPJQXWOOGN-UHFFFAOYSA-L
XLogP-7.27
TPSA276.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.33
LogP ≤ 5-7.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate with MolForge

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Related Compounds

Copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139131941
ZINC;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139131944
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(2+);diperchlorate
CID 139135840
Copper;bis(2-(1-benzyltriazol-4-yl)pyridine);diperchlorate
CID 139137076
[CuL5(MeCN)](ClO4)2
CID 139176683
[CuL6(ClO4)](ClO4)
CID 139176685
1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 139261241
Magnesium;1,8-bis[(1-benzyltriazol-3-ium-4-yl)methyl]-1,4,8,11-tetrazoniacyclotetradecane;diperchlorate
CID 168337259
copper;bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(3+);toluene;azide;triperchlorate
CID 168338355
1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper
CID 144722342
Cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane
CID 156663962

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
The IUPAC name of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate (CID 139131943) is 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate.
What is the SMILES notation for 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
The canonical SMILES for 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate is [Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1.
What is the InChIKey of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
The InChIKey is JDPIIPJQXWOOGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N10.2ClHO4.Ni/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate?
1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate has a molecular weight of 800.33 g/mol, XLogP of -7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate is sourced from PubChem (CID 139131943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).