acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate

C46H38CdClN5O8 — CID 139036963

IUPACacetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
SMILESCC#N.O=C(Oc1ccccc1C(=O)[O-])c1ccccc1.[Cd+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C14H10O4.C2H3N.Cd.ClHO4/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;1-2-3;;2-1(3,4)5/h1-20H,21-23H2;1-9H,(H,15,16);1H3;;(H,2,3,4,5)/q;;;+2;/p-2
InChIKeyUVZNMXBWAVFTET-UHFFFAOYSA-L
MW936.70 g/mol
LogP3.45
Rot. Bonds11

About acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate

acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate (PubChem CID 139036963) has the molecular formula C46H38CdClN5O8 and a molecular weight of 936.70 g/mol. Its IUPAC name is acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate.

Molecular Properties

Compound Nameacetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
PubChem CID139036963
Molecular FormulaC46H38CdClN5O8
Molecular Weight936.70 g/mol
Exact Mass937.14
IUPAC Nameacetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
SMILESCC#N.O=C(Oc1ccccc1C(=O)[O-])c1ccccc1.[Cd+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C14H10O4.C2H3N.Cd.ClHO4/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;1-2-3;;2-1(3,4)5/h1-20H,21-23H2;1-9H,(H,15,16);1H3;;(H,2,3,4,5)/q;;;+2;/p-2
InChIKeyUVZNMXBWAVFTET-UHFFFAOYSA-L
XLogP3.45
TPSA224.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

zinc;2-benzoyloxybenzoate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;trifluoromethanesulfonate
CID 139036962
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
Bis[(mu-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic acid solvate, diaqua solvate
CID 139056948
Bis(mu-4,4'-oxydibenzoato)-kappa^3^O,O':O'';kappa^3^O'':O,O'-bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')cobalt(II)]
CID 139062289
Bis(mu-4-oxo-2-phenyl-4H-chromen-3-olato)-kappa^3^O^3^:O^3^,O^4^;kappa^3^O^3^,O^4^:O^3^-bis[(2,2'-bipyridine-kappa^2^N,N')zinc(II)] bis(perchlorate)
CID 139062535
copper;ethoxyethane;2-phenylchromenylium-3,4-diolate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 139131543
Bis(manganese(2+));bis(2-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169987
Bis(2,6-dimethoxybenzoate);2,6-dipyridin-2-ylpyridine;manganese(2+)
CID 139175464
Dizinc;2-carboxyphenolate;tris(2-hydroxybenzoate);bis(4-phenyl-2,6-dipyridin-2-ylpyridine)
CID 139176318
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
dioxidanium;bis(cadmium(2+));bis(4-(4-carboxylatophenoxy)benzoate);bis(2-methyl-N,N-bis(pyridin-2-ylmethyl)propan-2-amine)
CID 168348851
dioxidanium;dizinc;bis(4-(4-carboxylatophenoxy)benzoate);bis(2-methyl-N,N-bis(pyridin-2-ylmethyl)propan-2-amine)
CID 168348852

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
The IUPAC name of acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate (CID 139036963) is acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate.
What is the SMILES notation for acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
The canonical SMILES for acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate is CC#N.O=C(Oc1ccccc1C(=O)[O-])c1ccccc1.[Cd+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
The InChIKey is UVZNMXBWAVFTET-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N4.C14H10O4.C2H3N.Cd.ClHO4/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;1-2-3;;2-1(3,4)5/h1-20H,21-23H2;1-9H,(H,15,16);1H3;;(H,2,3,4,5)/q;;;+2;/p-2.
What are the key properties of acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate?
acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate has a molecular weight of 936.70 g/mol, XLogP of 3.45, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-benzoyloxybenzoate;cadmium(2+);1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate is sourced from PubChem (CID 139036963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).