13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)

C20H18N4NiO4 — CID 16663425

IUPAC13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)
SMILESO=C1NCCNC(=O)c2cccc(c2[O-])/C=N/CC/N=C\c2cccc1c2[O-].[Ni+2]
InChIInChI=1S/C20H20N4O4.Ni/c25-17-13-3-1-5-15(17)19(27)23-9-10-24-20(28)16-6-2-4-14(18(16)26)12-22-8-7-21-11-13;/h1-6,11-12,25-26H,7-10H2,(H,23,27)(H,24,28);/q;+2/p-2/b21-11-,22-12+;
InChIKeyOYWVSBOFLVQTHA-JYFRGXGOSA-L
MW437.08 g/mol
LogP-0.16
Rot. Bonds

About 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)

13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+) (PubChem CID 16663425) has the molecular formula C20H18N4NiO4 and a molecular weight of 437.08 g/mol. Its IUPAC name is 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+).

Molecular Properties

Compound Name13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)
PubChem CID16663425
Molecular FormulaC20H18N4NiO4
Molecular Weight437.08 g/mol
Exact Mass436.07
IUPAC Name13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)
SMILESO=C1NCCNC(=O)c2cccc(c2[O-])/C=N/CC/N=C\c2cccc1c2[O-].[Ni+2]
InChIInChI=1S/C20H20N4O4.Ni/c25-17-13-3-1-5-15(17)19(27)23-9-10-24-20(28)16-6-2-4-14(18(16)26)12-22-8-7-21-11-13;/h1-6,11-12,25-26H,7-10H2,(H,23,27)(H,24,28);/q;+2/p-2/b21-11-,22-12+;
InChIKeyOYWVSBOFLVQTHA-JYFRGXGOSA-L
XLogP-0.16
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.08
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)?
The IUPAC name of 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+) (CID 16663425) is 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+).
What is the SMILES notation for 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)?
The canonical SMILES for 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+) is O=C1NCCNC(=O)c2cccc(c2[O-])/C=N/CC/N=C\c2cccc1c2[O-].[Ni+2].
What is the InChIKey of 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)?
The InChIKey is OYWVSBOFLVQTHA-JYFRGXGOSA-L. The full InChI is InChI=1S/C20H20N4O4.Ni/c25-17-13-3-1-5-15(17)19(27)23-9-10-24-20(28)16-6-2-4-14(18(16)26)12-22-8-7-21-11-13;/h1-6,11-12,25-26H,7-10H2,(H,23,27)(H,24,28);/q;+2/p-2/b21-11-,22-12+;.
What are the key properties of 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)?
13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+) has a molecular weight of 437.08 g/mol, XLogP of -0.16, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+) is sourced from PubChem (CID 16663425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).