copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate

C30H36B2CuF8N6 — CID 139088412

IUPACcopper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate
SMILESCc1cccc(CN(CCN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2cccc(C)n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2]
InChIInChI=1S/C30H36N6.2BF4.Cu/c1-23-9-5-13-27(31-23)19-35(20-28-14-6-10-24(2)32-28)17-18-36(21-29-15-7-11-25(3)33-29)22-30-16-8-12-26(4)34-30;2*2-1(3,4)5;/h5-16H,17-22H2,1-4H3;;;/q;2*-1;+2
InChIKeyAWJMBILYGCAWBC-UHFFFAOYSA-N
MW717.81 g/mol
LogP7.80
Rot. Bonds11

About copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate

copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate (PubChem CID 139088412) has the molecular formula C30H36B2CuF8N6 and a molecular weight of 717.81 g/mol. Its IUPAC name is copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate.

Molecular Properties

Compound Namecopper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate
PubChem CID139088412
Molecular FormulaC30H36B2CuF8N6
Molecular Weight717.81 g/mol
Exact Mass717.24
IUPAC Namecopper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate
SMILESCc1cccc(CN(CCN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2cccc(C)n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2]
InChIInChI=1S/C30H36N6.2BF4.Cu/c1-23-9-5-13-27(31-23)19-35(20-28-14-6-10-24(2)32-28)17-18-36(21-29-15-7-11-25(3)33-29)22-30-16-8-12-26(4)34-30;2*2-1(3,4)5;/h5-16H,17-22H2,1-4H3;;;/q;2*-1;+2
InChIKeyAWJMBILYGCAWBC-UHFFFAOYSA-N
XLogP7.80
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.81
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate?
The IUPAC name of copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate (CID 139088412) is copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate.
What is the SMILES notation for copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate?
The canonical SMILES for copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate is Cc1cccc(CN(CCN(Cc2cccc(C)n2)Cc2cccc(C)n2)Cc2cccc(C)n2)n1.F[B-](F)(F)F.F[B-](F)(F)F.[Cu+2].
What is the InChIKey of copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate?
The InChIKey is AWJMBILYGCAWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6.2BF4.Cu/c1-23-9-5-13-27(31-23)19-35(20-28-14-6-10-24(2)32-28)17-18-36(21-29-15-7-11-25(3)33-29)22-30-16-8-12-26(4)34-30;2*2-1(3,4)5;/h5-16H,17-22H2,1-4H3;;;/q;2*-1;+2.
What are the key properties of copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate?
copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate has a molecular weight of 717.81 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N,N,N',N'-tetrakis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;ditetrafluoroborate is sourced from PubChem (CID 139088412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).