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

C30H42CuN10 — CID 144722342

IUPAC1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper
SMILES[Cu].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
InChIInChI=1S/C30H42N10.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;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;
InChIKeyZOWXZLGKCAMKGS-UHFFFAOYSA-N
MW606.28 g/mol
LogP2.24
Rot. Bonds8

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

1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper (PubChem CID 144722342) has the molecular formula C30H42CuN10 and a molecular weight of 606.28 g/mol. Its IUPAC name is 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper.

Molecular Properties

Compound Name1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper
PubChem CID144722342
Molecular FormulaC30H42CuN10
Molecular Weight606.28 g/mol
Exact Mass605.29
IUPAC Name1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper
SMILES[Cu].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
InChIInChI=1S/C30H42N10.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;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;
InChIKeyZOWXZLGKCAMKGS-UHFFFAOYSA-N
XLogP2.24
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139131941
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
[CuL5(MeCN)](ClO4)2
CID 139176683
[CuL6(ClO4)](ClO4)
CID 139176685
Magnesium;1,8-bis[(1-benzyltriazol-3-ium-4-yl)methyl]-1,4,8,11-tetrazoniacyclotetradecane;diperchlorate
CID 168337259
Cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane
CID 156663962
N,N'-bis[[1-[(4-phenyldiazenylphenyl)methyl]triazol-4-yl]methyl]octa-3,5-diyne-1,8-diamine;bis(dichlorocopper)
CID 176648812
2,2'-Dibenzyl-5,5'-spirobi[4,6-dihydropyrrolo[1,2-c]triazol-2-ium]
CID 101550777

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper?
The IUPAC name of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper (CID 144722342) is 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper.
What is the SMILES notation for 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper?
The canonical SMILES for 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper is [Cu].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;copper?
The InChIKey is ZOWXZLGKCAMKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N10.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;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;.
What are the key properties of 1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper?
1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;copper has a molecular weight of 606.28 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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;copper is sourced from PubChem (CID 144722342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).