copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate

C32H45Cl2CuN11O8 — CID 139131941

IUPACcopper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
SMILESCC#N.[Cu+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.C2H3N.2ClHO4.Cu/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;1-2-3;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyAQDYNSDSADDJHI-UHFFFAOYSA-L
MW846.23 g/mol
LogP-6.74
Rot. Bonds8

About copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate

copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate (PubChem CID 139131941) has the molecular formula C32H45Cl2CuN11O8 and a molecular weight of 846.23 g/mol. Its IUPAC name is copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate.

Molecular Properties

Compound Namecopper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
PubChem CID139131941
Molecular FormulaC32H45Cl2CuN11O8
Molecular Weight846.23 g/mol
Exact Mass844.21
IUPAC Namecopper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
SMILESCC#N.[Cu+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.C2H3N.2ClHO4.Cu/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;1-2-3;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyAQDYNSDSADDJHI-UHFFFAOYSA-L
XLogP-6.74
TPSA300.23 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.23
LogP ≤ 5-6.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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Related Compounds

1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 139131943
ZINC;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139131944
tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate
CID 139135839
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
dicopper;acetonitrile;1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;1-(1-phenyltriazol-4-yl)-N,N-bis[(1-phenyltriazol-4-yl)methyl]methanamine;azide;triperchlorate
CID 139143787
[CuL5(MeCN)](ClO4)2
CID 139176683
[CuL6(ClO4)](ClO4)
CID 139176685
tris(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);azide;perchlorate
CID 168333344
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

Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The IUPAC name of copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate (CID 139131941) is copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate.
What is the SMILES notation for copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The canonical SMILES for copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate is CC#N.[Cu+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 copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
The InChIKey is AQDYNSDSADDJHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N10.C2H3N.2ClHO4.Cu/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;1-2-3;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2.
What are the key properties of copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?
copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate has a molecular weight of 846.23 g/mol, XLogP of -6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate is sourced from PubChem (CID 139131941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).