tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate

C38H42Cl2CoN14O8 — CID 139135839

IUPACtetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate
SMILESCC#N.CC#N.CC#N.CC#N.[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C30H30N10.4C2H3N.2ClHO4.Co/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;4*1-2-3;2*2-1(3,4)5;/h1-15,22-24H,16-21H2;4*1H3;2*(H,2,3,4,5);/q;;;;;;;+2/p-2
InChIKeyFKBHXVJBKZKAIR-UHFFFAOYSA-L
MW952.68 g/mol
LogP-3.59
Rot. Bonds12

About tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate

tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate (PubChem CID 139135839) has the molecular formula C38H42Cl2CoN14O8 and a molecular weight of 952.68 g/mol. Its IUPAC name is tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate.

Molecular Properties

Compound Nametetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate
PubChem CID139135839
Molecular FormulaC38H42Cl2CoN14O8
Molecular Weight952.68 g/mol
Exact Mass951.20
IUPAC Nametetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate
SMILESCC#N.CC#N.CC#N.CC#N.[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C30H30N10.4C2H3N.2ClHO4.Co/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;4*1-2-3;2*2-1(3,4)5;/h1-15,22-24H,16-21H2;4*1H3;2*(H,2,3,4,5);/q;;;;;;;+2/p-2
InChIKeyFKBHXVJBKZKAIR-UHFFFAOYSA-L
XLogP-3.59
TPSA375.01 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.68
LogP ≤ 5-3.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

Tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine
CID 11203363
1-(3-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine
CID 134971697
Copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139131941
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(2+);diperchlorate
CID 139135840
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
[CuL1](ClO4)2
CID 139176687
ZINC;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139261240
1,8-Bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;nickel(2+);diperchlorate
CID 139261241
Copper;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139261243
tris(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);azide;perchlorate
CID 168333344

Frequently Asked Questions

What is the IUPAC name of tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate?
The IUPAC name of tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate (CID 139135839) is tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate.
What is the SMILES notation for tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate?
The canonical SMILES for tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate is CC#N.CC#N.CC#N.CC#N.[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1.
What is the InChIKey of tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate?
The InChIKey is FKBHXVJBKZKAIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H30N10.4C2H3N.2ClHO4.Co/c1-4-10-25(11-5-1)16-38-22-28(31-34-38)19-37(20-29-23-39(35-32-29)17-26-12-6-2-7-13-26)21-30-24-40(36-33-30)18-27-14-8-3-9-15-27;4*1-2-3;2*2-1(3,4)5;/h1-15,22-24H,16-21H2;4*1H3;2*(H,2,3,4,5);/q;;;;;;;+2/p-2.
What are the key properties of tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate?
tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate has a molecular weight of 952.68 g/mol, XLogP of -3.59, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acetonitrile);1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;cobalt(2+);diperchlorate is sourced from PubChem (CID 139135839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).