cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane

C36H42CoN12+2 — CID 156663962

IUPACcobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane
SMILES[Co+2].c1ccc(Cn2cc(CN3CCN(Cc4cn(Cc5ccccc5)nn4)CCN(Cc4cn(Cc5ccccc5)nn4)CC3)nn2)cc1
InChIInChI=1S/C36H42N12.Co/c1-4-10-31(11-5-1)22-46-28-34(37-40-46)25-43-16-18-44(26-35-29-47(41-38-35)23-32-12-6-2-7-13-32)20-21-45(19-17-43)27-36-30-48(42-39-36)24-33-14-8-3-9-15-33;/h1-15,28-30H,16-27H2;/q;+2
InChIKeyCMDVRLPYOVVSAM-UHFFFAOYSA-N
MW701.75 g/mol
LogP3.42
Rot. Bonds12

About cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane

cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane (PubChem CID 156663962) has the molecular formula C36H42CoN12+2 and a molecular weight of 701.75 g/mol. Its IUPAC name is cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane.

Molecular Properties

Compound Namecobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane
PubChem CID156663962
Molecular FormulaC36H42CoN12+2
Molecular Weight701.75 g/mol
Exact Mass701.30
IUPAC Namecobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane
SMILES[Co+2].c1ccc(Cn2cc(CN3CCN(Cc4cn(Cc5ccccc5)nn4)CCN(Cc4cn(Cc5ccccc5)nn4)CC3)nn2)cc1
InChIInChI=1S/C36H42N12.Co/c1-4-10-31(11-5-1)22-46-28-34(37-40-46)25-43-16-18-44(26-35-29-47(41-38-35)23-32-12-6-2-7-13-32)20-21-45(19-17-43)27-36-30-48(42-39-36)24-33-14-8-3-9-15-33;/h1-15,28-30H,16-27H2;/q;+2
InChIKeyCMDVRLPYOVVSAM-UHFFFAOYSA-N
XLogP3.42
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
CID 71741203
Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 11203363
(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propan-1-amine
CID 45483275
1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]propyl]-4-phenethyl-triazole
CID 45483271
CID 45483272
CID 45483272
CID 45483274
CID 45483274
(1S)-2-methyl-1-[1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]propan-1-amine
CID 45483276
2-(4-phenyltriazol-1-yl)-N,N-bis[2-(4-phenyltriazol-1-yl)ethyl]ethanamine
CID 90724121
1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
CID 134971697
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

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane?
The IUPAC name of cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane (CID 156663962) is cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane.
What is the SMILES notation for cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane?
The canonical SMILES for cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane is [Co+2].c1ccc(Cn2cc(CN3CCN(Cc4cn(Cc5ccccc5)nn4)CCN(Cc4cn(Cc5ccccc5)nn4)CC3)nn2)cc1.
What is the InChIKey of cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane?
The InChIKey is CMDVRLPYOVVSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N12.Co/c1-4-10-31(11-5-1)22-46-28-34(37-40-46)25-43-16-18-44(26-35-29-47(41-38-35)23-32-12-6-2-7-13-32)20-21-45(19-17-43)27-36-30-48(42-39-36)24-33-14-8-3-9-15-33;/h1-15,28-30H,16-27H2;/q;+2.
What are the key properties of cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane?
cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane has a molecular weight of 701.75 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);1,4,7-tris[(1-benzyltriazol-4-yl)methyl]-1,4,7-triazonane is sourced from PubChem (CID 156663962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).