bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate

C90H80Cl4N8Ni2O10 — CID 139118911

IUPACbis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate
SMILESClCCl.ClCCl.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C30H26N4.4C7H6O2.2CH2Cl2.2Ni.2H2O/c2*1-3-11-24(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;4*8-7(9)6-4-2-1-3-5-6;2*2-1-3;;;;/h2*1-20H,21-23H2;4*1-5H,(H,8,9);2*1H2;;;2*1H2/q;;;;;;;;2*+2;;/p-4
InChIKeyYXAAOBSKMHWSKB-UHFFFAOYSA-J
MW1692.87 g/mol
LogP14.20
Rot. Bonds20

About bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate

bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate (PubChem CID 139118911) has the molecular formula C90H80Cl4N8Ni2O10 and a molecular weight of 1692.87 g/mol. Its IUPAC name is bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate.

Molecular Properties

Compound Namebis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate
PubChem CID139118911
Molecular FormulaC90H80Cl4N8Ni2O10
Molecular Weight1692.87 g/mol
Exact Mass1688.35
IUPAC Namebis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate
SMILESClCCl.ClCCl.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/2C30H26N4.4C7H6O2.2CH2Cl2.2Ni.2H2O/c2*1-3-11-24(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;4*8-7(9)6-4-2-1-3-5-6;2*2-1-3;;;;/h2*1-20H,21-23H2;4*1-5H,(H,8,9);2*1H2;;;2*1H2/q;;;;;;;;2*+2;;/p-4
InChIKeyYXAAOBSKMHWSKB-UHFFFAOYSA-J
XLogP14.20
TPSA307.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.87
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate?
The IUPAC name of bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate (CID 139118911) is bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate.
What is the SMILES notation for bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate?
The canonical SMILES for bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate is ClCCl.ClCCl.O.O.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+2].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate?
The InChIKey is YXAAOBSKMHWSKB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C30H26N4.4C7H6O2.2CH2Cl2.2Ni.2H2O/c2*1-3-11-24(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;4*8-7(9)6-4-2-1-3-5-6;2*2-1-3;;;;/h2*1-20H,21-23H2;4*1-5H,(H,8,9);2*1H2;;;2*1H2/q;;;;;;;;2*+2;;/p-4.
What are the key properties of bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate?
bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate has a molecular weight of 1692.87 g/mol, XLogP of 14.20, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);bis(nickel(2+));bis(1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine);tetrabenzoate;dihydrate is sourced from PubChem (CID 139118911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).