nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide

C40H24N8Ni — CID 4129663

IUPACnickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccncc1)c1ccc([n-]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([n-]3)c2-c2ccncc2)C=C1.[Ni+2]
InChIInChI=1S/C40H24N8.Ni/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-2;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChIKeyLNHHCWBXIHHQIW-GFPSKMGBSA-N
MW675.38 g/mol
LogP8.16
Rot. Bonds4

About nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide

nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide (PubChem CID 4129663) has the molecular formula C40H24N8Ni and a molecular weight of 675.38 g/mol. Its IUPAC name is nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide.

Molecular Properties

Compound Namenickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide
PubChem CID4129663
Molecular FormulaC40H24N8Ni
Molecular Weight675.38 g/mol
Exact Mass674.15
IUPAC Namenickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccncc1)c1ccc([n-]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([n-]3)c2-c2ccncc2)C=C1.[Ni+2]
InChIInChI=1S/C40H24N8.Ni/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-2;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChIKeyLNHHCWBXIHHQIW-GFPSKMGBSA-N
XLogP8.16
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.38
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide?
The IUPAC name of nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide (CID 4129663) is nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide.
What is the SMILES notation for nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide?
The canonical SMILES for nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccncc1)c1ccc([n-]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([n-]3)c2-c2ccncc2)C=C1.[Ni+2].
What is the InChIKey of nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide?
The InChIKey is LNHHCWBXIHHQIW-GFPSKMGBSA-N. The full InChI is InChI=1S/C40H24N8.Ni/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;/h1-24H;/q-2;+2/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;.
What are the key properties of nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide?
nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide has a molecular weight of 675.38 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide is sourced from PubChem (CID 4129663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).