nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

C28H20N4Ni+2 — CID 4612211

IUPACnickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Ni+2]
InChIInChI=1S/C28H20N4.Ni/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25+,31-19?,31-28+,32-20?,32-27+;
InChIKeyXEXKPGVXUCWVBM-ATPSNFKJSA-N
MW471.19 g/mol
LogP0.23
Rot. Bonds

About nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene

nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (PubChem CID 4612211) has the molecular formula C28H20N4Ni+2 and a molecular weight of 471.19 g/mol. Its IUPAC name is nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Namenickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
PubChem CID4612211
Molecular FormulaC28H20N4Ni+2
Molecular Weight471.19 g/mol
Exact Mass470.10
IUPAC Namenickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene
SMILESC1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Ni+2]
InChIInChI=1S/C28H20N4.Ni/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25+,31-19?,31-28+,32-20?,32-27+;
InChIKeyXEXKPGVXUCWVBM-ATPSNFKJSA-N
XLogP0.23
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.19
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The IUPAC name of nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene (CID 4612211) is nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is C1=c2cccc/c2=N/C=c2cccc/c2=N\C=c2cccc/c2=N\C=c2cccc/c2=N\1.[Ni+2].
What is the InChIKey of nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
The InChIKey is XEXKPGVXUCWVBM-ATPSNFKJSA-N. The full InChI is InChI=1S/C28H20N4.Ni/c1-5-13-25-21(9-1)17-29-26-14-6-2-11-23(26)19-31-28-16-8-4-12-24(28)20-32-27-15-7-3-10-22(27)18-30-25;/h1-20H;/q;+2/b21-17?,22-18?,23-19?,24-20?,29-17?,29-26-,30-18?,30-25+,31-19?,31-28+,32-20?,32-27+;.
What are the key properties of nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene?
nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene has a molecular weight of 471.19 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2,10,18,26-tetrazapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 4612211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).