dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide

C26H18Cu2F6N12O6S2 — CID 139182270

IUPACdicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[N-]=[N+]=[N-].[NH-]n1c(-c2cccc(-c3ccccn3)n2)nnc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C22H15N8.C2H3N.2CHF3O3S.2Cu.N3/c23-30-21(19-11-5-9-17(26-19)15-7-1-3-13-24-15)28-29-22(30)20-12-6-10-18(27-20)16-8-2-4-14-25-16;1-2-3;2*2-1(3,4)8(5,6)7;;;1-3-2/h1-14,23H;1H3;2*(H,5,6,7);;;/q-1;;;;2*+2;-1/p-2
InChIKeyUTDIFWDSNAISFX-UHFFFAOYSA-L
MW899.72 g/mol
LogP5.84
Rot. Bonds4

About dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide

dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide (PubChem CID 139182270) has the molecular formula C26H18Cu2F6N12O6S2 and a molecular weight of 899.72 g/mol. Its IUPAC name is dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide.

Molecular Properties

Compound Namedicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide
PubChem CID139182270
Molecular FormulaC26H18Cu2F6N12O6S2
Molecular Weight899.72 g/mol
Exact Mass897.94
IUPAC Namedicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide
SMILESCC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[N-]=[N+]=[N-].[NH-]n1c(-c2cccc(-c3ccccn3)n2)nnc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C22H15N8.C2H3N.2CHF3O3S.2Cu.N3/c23-30-21(19-11-5-9-17(26-19)15-7-1-3-13-24-15)28-29-22(30)20-12-6-10-18(27-20)16-8-2-4-14-25-16;1-2-3;2*2-1(3,4)8(5,6)7;;;1-3-2/h1-14,23H;1H3;2*(H,5,6,7);;;/q-1;;;;2*+2;-1/p-2
InChIKeyUTDIFWDSNAISFX-UHFFFAOYSA-L
XLogP5.84
TPSA302.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.72
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide?
The IUPAC name of dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide (CID 139182270) is dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide.
What is the SMILES notation for dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide?
The canonical SMILES for dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide is CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[N-]=[N+]=[N-].[NH-]n1c(-c2cccc(-c3ccccn3)n2)nnc1-c1cccc(-c2ccccn2)n1.
What is the InChIKey of dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide?
The InChIKey is UTDIFWDSNAISFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H15N8.C2H3N.2CHF3O3S.2Cu.N3/c23-30-21(19-11-5-9-17(26-19)15-7-1-3-13-24-15)28-29-22(30)20-12-6-10-18(27-20)16-8-2-4-14-25-16;1-2-3;2*2-1(3,4)8(5,6)7;;;1-3-2/h1-14,23H;1H3;2*(H,5,6,7);;;/q-1;;;;2*+2;-1/p-2.
What are the key properties of dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide?
dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide has a molecular weight of 899.72 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide is sourced from PubChem (CID 139182270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).