bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate

C76H88Cl4Co3N16O8 — CID 139171629

IUPACbis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCC.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.ClCCl.[Co+2].[Co+2].[Co+2]
InChIInChI=1S/2C32H34N8O2.C6H14.2C2H4O2.2CH2Cl2.3Co/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40;1-3-5-6-4-2;2*1-2(3)4;2*2-1-3;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;3-6H2,1-2H3;2*1H3,(H,3,4);2*1H2;;;/q;;;;;;;3*+2/p-6
InChIKeyXUDILRRVHMZUSF-UHFFFAOYSA-H
MW1672.25 g/mol
LogP9.90
Rot. Bonds21

About bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate

bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate (PubChem CID 139171629) has the molecular formula C76H88Cl4Co3N16O8 and a molecular weight of 1672.25 g/mol. Its IUPAC name is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate.

Molecular Properties

Compound Namebis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate
PubChem CID139171629
Molecular FormulaC76H88Cl4Co3N16O8
Molecular Weight1672.25 g/mol
Exact Mass1669.37
IUPAC Namebis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCCC.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.ClCCl.[Co+2].[Co+2].[Co+2]
InChIInChI=1S/2C32H34N8O2.C6H14.2C2H4O2.2CH2Cl2.3Co/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40;1-3-5-6-4-2;2*1-2(3)4;2*2-1-3;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;3-6H2,1-2H3;2*1H3,(H,3,4);2*1H2;;;/q;;;;;;;3*+2/p-6
InChIKeyXUDILRRVHMZUSF-UHFFFAOYSA-H
XLogP9.90
TPSA308.30 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.25
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate?
The IUPAC name of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate (CID 139171629) is bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate.
What is the SMILES notation for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate?
The canonical SMILES for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate is CC(=O)[O-].CC(=O)[O-].CCCCCC.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.Cc1cc(CN(CCN(C)C)Cc2cc(C)cc(-n3nc4ccccc4n3)c2[O-])c([O-])c(-n2nc3ccccc3n2)c1.ClCCl.ClCCl.[Co+2].[Co+2].[Co+2].
What is the InChIKey of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate?
The InChIKey is XUDILRRVHMZUSF-UHFFFAOYSA-H. The full InChI is InChI=1S/2C32H34N8O2.C6H14.2C2H4O2.2CH2Cl2.3Co/c2*1-21-15-23(31(41)29(17-21)39-33-25-9-5-6-10-26(25)34-39)19-38(14-13-37(3)4)20-24-16-22(2)18-30(32(24)42)40-35-27-11-7-8-12-28(27)36-40;1-3-5-6-4-2;2*1-2(3)4;2*2-1-3;;;/h2*5-12,15-18,41-42H,13-14,19-20H2,1-4H3;3-6H2,1-2H3;2*1H3,(H,3,4);2*1H2;;;/q;;;;;;;3*+2/p-6.
What are the key properties of bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate?
bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate has a molecular weight of 1672.25 g/mol, XLogP of 9.90, 21 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(benzotriazol-2-yl)-6-[[[3-(benzotriazol-2-yl)-5-methyl-2-oxidophenyl]methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate);tris(cobalt(2+));bis(dichloromethane);hexane;diacetate is sourced from PubChem (CID 139171629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).