nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide

C40H24N8Ni — CID 6510602

IUPACnickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide
SMILESC1=Cc2nc1c(-c1cccnc1)c1nc(c(-c3cccnc3)c3ccc([n-]3)c(-c3cccnc3)c3ccc([n-]3)c2-c2cccnc2)C=C1.[Ni+2]
InChIInChI=1S/C40H24N8.Ni/c1-5-25(21-41-17-1)37-29-9-11-31(45-29)38(26-6-2-18-42-22-26)33-13-15-35(47-33)40(28-8-4-20-44-24-28)36-16-14-34(48-36)39(27-7-3-19-43-23-27)32-12-10-30(37)46-32;/h1-24H;/q-2;+2/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-;
InChIKeyBNYOTOXTBZYYJJ-UVCRCORPSA-N
MW675.38 g/mol
LogP8.16
Rot. Bonds4

About nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide

nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide (PubChem CID 6510602) 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-3-ylporphyrin-22,23-diide.

Molecular Properties

Compound Namenickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide
PubChem CID6510602
Molecular FormulaC40H24N8Ni
Molecular Weight675.38 g/mol
Exact Mass674.15
IUPAC Namenickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide
SMILESC1=Cc2nc1c(-c1cccnc1)c1nc(c(-c3cccnc3)c3ccc([n-]3)c(-c3cccnc3)c3ccc([n-]3)c2-c2cccnc2)C=C1.[Ni+2]
InChIInChI=1S/C40H24N8.Ni/c1-5-25(21-41-17-1)37-29-9-11-31(45-29)38(26-6-2-18-42-22-26)33-13-15-35(47-33)40(28-8-4-20-44-24-28)36-16-14-34(48-36)39(27-7-3-19-43-23-27)32-12-10-30(37)46-32;/h1-24H;/q-2;+2/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-;
InChIKeyBNYOTOXTBZYYJJ-UVCRCORPSA-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-3-ylporphyrin-22,23-diide?
The IUPAC name of nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide (CID 6510602) is nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide.
What is the SMILES notation for nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide?
The canonical SMILES for nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide is C1=Cc2nc1c(-c1cccnc1)c1nc(c(-c3cccnc3)c3ccc([n-]3)c(-c3cccnc3)c3ccc([n-]3)c2-c2cccnc2)C=C1.[Ni+2].
What is the InChIKey of nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide?
The InChIKey is BNYOTOXTBZYYJJ-UVCRCORPSA-N. The full InChI is InChI=1S/C40H24N8.Ni/c1-5-25(21-41-17-1)37-29-9-11-31(45-29)38(26-6-2-18-42-22-26)33-13-15-35(47-33)40(28-8-4-20-44-24-28)36-16-14-34(48-36)39(27-7-3-19-43-23-27)32-12-10-30(37)46-32;/h1-24H;/q-2;+2/b37-29-,37-30-,38-31-,38-33-,39-32-,39-34-,40-35-,40-36-;.
What are the key properties of nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-diide?
nickel(2+);5,10,15,20-tetrapyridin-3-ylporphyrin-22,23-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-3-ylporphyrin-22,23-diide is sourced from PubChem (CID 6510602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).