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

C59H57Cl3Cu2N24O12 — CID 139143787

IUPACdicopper;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
SMILESCC#N.[Cu+2].[Cu+2].[N-]=[N+]=[N-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-n2cc(CN(Cc3cn(-c4ccccc4)nn3)Cc3cn(-c4ccccc4)nn3)nn2)cc1.c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C30H30N10.C27H24N10.C2H3N.3ClHO4.2Cu.N3/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;1-4-10-25(11-5-1)35-19-22(28-31-35)16-34(17-23-20-36(32-29-23)26-12-6-2-7-13-26)18-24-21-37(33-30-24)27-14-8-3-9-15-27;1-2-3;3*2-1(3,4)5;;;1-3-2/h1-15,22-24H,16-21H2;1-15,19-21H,16-18H2;1H3;3*(H,2,3,4,5);;;/q;;;;;;2*+2;-1/p-3
InChIKeyBKNZHKXHPXYQPB-UHFFFAOYSA-K
MW1527.71 g/mol
LogP-5.44
Rot. Bonds21

About 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

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 (PubChem CID 139143787) has the molecular formula C59H57Cl3Cu2N24O12 and a molecular weight of 1527.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedicopper;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
PubChem CID139143787
Molecular FormulaC59H57Cl3Cu2N24O12
Molecular Weight1527.71 g/mol
Exact Mass1524.22
IUPAC Namedicopper;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
SMILESCC#N.[Cu+2].[Cu+2].[N-]=[N+]=[N-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-n2cc(CN(Cc3cn(-c4ccccc4)nn3)Cc3cn(-c4ccccc4)nn3)nn2)cc1.c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1
InChIInChI=1S/C30H30N10.C27H24N10.C2H3N.3ClHO4.2Cu.N3/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;1-4-10-25(11-5-1)35-19-22(28-31-35)16-34(17-23-20-36(32-29-23)26-12-6-2-7-13-26)18-24-21-37(33-30-24)27-14-8-3-9-15-27;1-2-3;3*2-1(3,4)5;;;1-3-2/h1-15,22-24H,16-21H2;1-15,19-21H,16-18H2;1H3;3*(H,2,3,4,5);;;/q;;;;;;2*+2;-1/p-3
InChIKeyBKNZHKXHPXYQPB-UHFFFAOYSA-K
XLogP-5.44
TPSA549.95 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001527.71
LogP ≤ 5-5.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
Copper;acetonitrile;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
CID 139131941
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
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate
CID 139139716
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(2+);ditetrafluoroborate
CID 139142137
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);bis(cobalt(3+));dihydroxide;tetratetrafluoroborate
CID 139160097
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
[CuL5(MeCN)](ClO4)2
CID 139176683
[CuL6(ClO4)](ClO4)
CID 139176685
N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine
CID 139257285
1,4,7-Tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane
CID 164669286

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.[Cu+2].[Cu+2].[N-]=[N+]=[N-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-n2cc(CN(Cc3cn(-c4ccccc4)nn3)Cc3cn(-c4ccccc4)nn3)nn2)cc1.c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is BKNZHKXHPXYQPB-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H30N10.C27H24N10.C2H3N.3ClHO4.2Cu.N3/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;1-4-10-25(11-5-1)35-19-22(28-31-35)16-34(17-23-20-36(32-29-23)26-12-6-2-7-13-26)18-24-21-37(33-30-24)27-14-8-3-9-15-27;1-2-3;3*2-1(3,4)5;;;1-3-2/h1-15,22-24H,16-21H2;1-15,19-21H,16-18H2;1H3;3*(H,2,3,4,5);;;/q;;;;;;2*+2;-1/p-3.
What are the key properties of 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?
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 has a molecular weight of 1527.71 g/mol, XLogP of -5.44, 21 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139143787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).