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

C45H35ClN4NiO7 — CID 139131544

IUPACnickel(2+);4-oxo-2-phenylchromen-3-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
SMILESO=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C15H10O3.ClHO4.Ni/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;16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;2-1(3,4)5;/h1-20H,21-23H2;1-9,17H;(H,2,3,4,5);/q;;;+2/p-2
InChIKeyBXZKUOBMPBOOJJ-UHFFFAOYSA-L
MW837.94 g/mol
LogP4.18
Rot. Bonds9

About 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

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 (PubChem CID 139131544) has the molecular formula C45H35ClN4NiO7 and a molecular weight of 837.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenickel(2+);4-oxo-2-phenylchromen-3-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
PubChem CID139131544
Molecular FormulaC45H35ClN4NiO7
Molecular Weight837.94 g/mol
Exact Mass836.15
IUPAC Namenickel(2+);4-oxo-2-phenylchromen-3-olate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
SMILESO=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C30H26N4.C15H10O3.ClHO4.Ni/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;16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;2-1(3,4)5;/h1-20H,21-23H2;1-9,17H;(H,2,3,4,5);/q;;;+2/p-2
InChIKeyBXZKUOBMPBOOJJ-UHFFFAOYSA-L
XLogP4.18
TPSA187.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.94
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c([O-])c(-c2ccccc2)oc2ccccc12.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is BXZKUOBMPBOOJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N4.C15H10O3.ClHO4.Ni/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;16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10;2-1(3,4)5;/h1-20H,21-23H2;1-9,17H;(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of 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?
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 has a molecular weight of 837.94 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).