zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate

C45H35F3N4O7SZn — CID 139036962

IUPACzinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate
SMILESO=C(Oc1ccccc1C(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C14H10O4.CHF3O3S.Zn/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7;/h1-20H,21-23H2;1-9H,(H,15,16);(H,5,6,7);/q;;;+2/p-2
InChIKeyVLIOTBWVLDGLTJ-UHFFFAOYSA-L
MW898.25 g/mol
LogP7.73
Rot. Bonds11

About zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate

zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate (PubChem CID 139036962) has the molecular formula C45H35F3N4O7SZn and a molecular weight of 898.25 g/mol. Its IUPAC name is zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate.

Molecular Properties

Compound Namezinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate
PubChem CID139036962
Molecular FormulaC45H35F3N4O7SZn
Molecular Weight898.25 g/mol
Exact Mass896.15
IUPAC Namezinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate
SMILESO=C(Oc1ccccc1C(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C14H10O4.CHF3O3S.Zn/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7;/h1-20H,21-23H2;1-9H,(H,15,16);(H,5,6,7);/q;;;+2/p-2
InChIKeyVLIOTBWVLDGLTJ-UHFFFAOYSA-L
XLogP7.73
TPSA165.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.25
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cadmium(2+);4-oxo-2-phenylchromen-3-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 139036960
acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 139036963
manganese(3+);4-oxo-2-phenylchromen-3-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 168337215
nickel(2+);4-oxo-2-phenylchromen-3-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 139131544

Frequently Asked Questions

What is the IUPAC name of zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate?
The IUPAC name of zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate (CID 139036962) is zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate.
What is the SMILES notation for zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate?
The canonical SMILES for zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate is O=C(Oc1ccccc1C(=O)[O-])c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate?
The InChIKey is VLIOTBWVLDGLTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N4.C14H10O4.CHF3O3S.Zn/c1-3-11-24(12-4-1)29-18-9-16-27(32-29)22-34(21-26-15-7-8-20-31-26)23-28-17-10-19-30(33-28)25-13-5-2-6-14-25;15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7;/h1-20H,21-23H2;1-9H,(H,15,16);(H,5,6,7);/q;;;+2/p-2.
What are the key properties of zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate?
zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate has a molecular weight of 898.25 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate is sourced from PubChem (CID 139036962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).