nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol

C44H36N8NiO4+4 — CID 4985061

IUPACnickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol
SMILESOC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CO)cc4)c4ccc([n-]4)c(-c4cc[n+](CO)cc4)c4nc(c(-c5cc[n+](CO)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2]
InChIInChI=1S/C44H36N8O4.Ni/c53-25-49-17-9-29(10-18-49)41-33-1-2-34(45-33)42(30-11-19-50(26-54)20-12-30)36-5-6-38(47-36)44(32-15-23-52(28-56)24-16-32)40-8-7-39(48-40)43(37-4-3-35(41)46-37)31-13-21-51(27-55)22-14-31;/h1-24,53-56H,25-28H2;/q2*+2
InChIKeyUMMWSQBVNODDIN-UHFFFAOYSA-N
MW799.52 g/mol
LogP3.53
Rot. Bonds8

About nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol

nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol (PubChem CID 4985061) has the molecular formula C44H36N8NiO4+4 and a molecular weight of 799.52 g/mol. Its IUPAC name is nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol.

Molecular Properties

Compound Namenickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol
PubChem CID4985061
Molecular FormulaC44H36N8NiO4+4
Molecular Weight799.52 g/mol
Exact Mass798.22
IUPAC Namenickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol
SMILESOC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CO)cc4)c4ccc([n-]4)c(-c4cc[n+](CO)cc4)c4nc(c(-c5cc[n+](CO)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2]
InChIInChI=1S/C44H36N8O4.Ni/c53-25-49-17-9-29(10-18-49)41-33-1-2-34(45-33)42(30-11-19-50(26-54)20-12-30)36-5-6-38(47-36)44(32-15-23-52(28-56)24-16-32)40-8-7-39(48-40)43(37-4-3-35(41)46-37)31-13-21-51(27-55)22-14-31;/h1-24,53-56H,25-28H2;/q2*+2
InChIKeyUMMWSQBVNODDIN-UHFFFAOYSA-N
XLogP3.53
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol with MolForge

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Related Compounds

manganese(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
CID 59992177
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
ethanol;rhodium(3+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 71524389
cobalt(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide;dicyanide
CID 172907742
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187
zinc [4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methanol
CID 11274195
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510

Frequently Asked Questions

What is the IUPAC name of nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol?
The IUPAC name of nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol (CID 4985061) is nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol.
What is the SMILES notation for nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol?
The canonical SMILES for nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol is OC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CO)cc4)c4ccc([n-]4)c(-c4cc[n+](CO)cc4)c4nc(c(-c5cc[n+](CO)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2].
What is the InChIKey of nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol?
The InChIKey is UMMWSQBVNODDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8O4.Ni/c53-25-49-17-9-29(10-18-49)41-33-1-2-34(45-33)42(30-11-19-50(26-54)20-12-30)36-5-6-38(47-36)44(32-15-23-52(28-56)24-16-32)40-8-7-39(48-40)43(37-4-3-35(41)46-37)31-13-21-51(27-55)22-14-31;/h1-24,53-56H,25-28H2;/q2*+2.
What are the key properties of nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol?
nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol has a molecular weight of 799.52 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);[4-[10,15,20-tris[1-(hydroxymethyl)pyridin-1-ium-4-yl]porphyrin-22,24-diid-5-yl]pyridin-1-ium-1-yl]methanol is sourced from PubChem (CID 4985061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).