copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate

C55H80Cl2CuN12O9 — CID 139169470

IUPACcopper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc(CN(Cc2cn(-c3c(C(C)C)cccc3C(C)C)nn2)Cc2cn(-c3c(C(C)C)cccc3C(C)C)nn2)nn1.CCC#N.CCC#N.CCOCC.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C45H60N10.C4H10O.2C3H5N.2ClHO4.Cu/c1-28(2)37-16-13-17-38(29(3)4)43(37)53-25-34(46-49-53)22-52(23-35-26-54(50-47-35)44-39(30(5)6)18-14-19-40(44)31(7)8)24-36-27-55(51-48-36)45-41(32(9)10)20-15-21-42(45)33(11)12;1-3-5-4-2;2*1-2-3-4;2*2-1(3,4)5;/h13-21,25-33H,22-24H2,1-12H3;3-4H2,1-2H3;2*2H2,1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyMVCZCGRWYLQUSA-UHFFFAOYSA-L
MW1187.77 g/mol
LogP3.74
Rot. Bonds17

About copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate

copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate (PubChem CID 139169470) has the molecular formula C55H80Cl2CuN12O9 and a molecular weight of 1187.77 g/mol. Its IUPAC name is copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate.

Molecular Properties

Compound Namecopper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate
PubChem CID139169470
Molecular FormulaC55H80Cl2CuN12O9
Molecular Weight1187.77 g/mol
Exact Mass1185.48
IUPAC Namecopper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc(CN(Cc2cn(-c3c(C(C)C)cccc3C(C)C)nn2)Cc2cn(-c3c(C(C)C)cccc3C(C)C)nn2)nn1.CCC#N.CCC#N.CCOCC.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C45H60N10.C4H10O.2C3H5N.2ClHO4.Cu/c1-28(2)37-16-13-17-38(29(3)4)43(37)53-25-34(46-49-53)22-52(23-35-26-54(50-47-35)44-39(30(5)6)18-14-19-40(44)31(7)8)24-36-27-55(51-48-36)45-41(32(9)10)20-15-21-42(45)33(11)12;1-3-5-4-2;2*1-2-3-4;2*2-1(3,4)5;/h13-21,25-33H,22-24H2,1-12H3;3-4H2,1-2H3;2*2H2,1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2
InChIKeyMVCZCGRWYLQUSA-UHFFFAOYSA-L
XLogP3.74
TPSA336.66 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.77
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate with MolForge

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Related Compounds

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
copper;acetonitrile;1-(1-phenyltriazol-4-yl)-N,N-bis[(1-phenyltriazol-4-yl)methyl]methanamine;azide;perchlorate
CID 168348566
copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;azide;perchlorate
CID 168348567

Frequently Asked Questions

What is the IUPAC name of copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate?
The IUPAC name of copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate (CID 139169470) is copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate.
What is the SMILES notation for copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate?
The canonical SMILES for copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate is CC(C)c1cccc(C(C)C)c1-n1cc(CN(Cc2cn(-c3c(C(C)C)cccc3C(C)C)nn2)Cc2cn(-c3c(C(C)C)cccc3C(C)C)nn2)nn1.CCC#N.CCC#N.CCOCC.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate?
The InChIKey is MVCZCGRWYLQUSA-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H60N10.C4H10O.2C3H5N.2ClHO4.Cu/c1-28(2)37-16-13-17-38(29(3)4)43(37)53-25-34(46-49-53)22-52(23-35-26-54(50-47-35)44-39(30(5)6)18-14-19-40(44)31(7)8)24-36-27-55(51-48-36)45-41(32(9)10)20-15-21-42(45)33(11)12;1-3-5-4-2;2*1-2-3-4;2*2-1(3,4)5;/h13-21,25-33H,22-24H2,1-12H3;3-4H2,1-2H3;2*2H2,1H3;2*(H,2,3,4,5);/q;;;;;;+2/p-2.
What are the key properties of copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate?
copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate has a molecular weight of 1187.77 g/mol, XLogP of 3.74, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1-[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]-N,N-bis[[1-[2,6-di(propan-2-yl)phenyl]triazol-4-yl]methyl]methanamine;ethoxyethane;bis(propanenitrile);diperchlorate is sourced from PubChem (CID 139169470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).