2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)

C48H36N4Ni — CID 10327576

IUPAC2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
SMILESCCCCC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C48H36N4.Ni/c1-2-3-16-36-31-43-46(34-21-12-6-13-22-34)41-28-27-39(50-41)44(32-17-8-4-9-18-32)37-25-26-38(49-37)45(33-19-10-5-11-20-33)40-29-30-42(51-40)47(48(36)52-43)35-23-14-7-15-24-35;/h4-15,17-31H,2-3,16H2,1H3;/q-2;+2/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-,48-47-;
InChIKeyAOVFHUBLTVPXOC-RIRHRYGJSA-N
MW727.54 g/mol
LogP12.14
Rot. Bonds7

About 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)

2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) (PubChem CID 10327576) has the molecular formula C48H36N4Ni and a molecular weight of 727.54 g/mol. Its IUPAC name is 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
PubChem CID10327576
Molecular FormulaC48H36N4Ni
Molecular Weight727.54 g/mol
Exact Mass726.23
IUPAC Name2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
SMILESCCCCC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C48H36N4.Ni/c1-2-3-16-36-31-43-46(34-21-12-6-13-22-34)41-28-27-39(50-41)44(32-17-8-4-9-18-32)37-25-26-38(49-37)45(33-19-10-5-11-20-33)40-29-30-42(51-40)47(48(36)52-43)35-23-14-7-15-24-35;/h4-15,17-31H,2-3,16H2,1H3;/q-2;+2/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-,48-47-;
InChIKeyAOVFHUBLTVPXOC-RIRHRYGJSA-N
XLogP12.14
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.54
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
zinc 2-methyl-5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 10032590
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
CID 10996082
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
N-(4-chlorophenyl)-5,10,15,20-tetraphenylporphyrin-22,24-diid-2-amine;nickel(2+)
CID 25098994

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) (CID 10327576) is 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) is CCCCC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2].
What is the InChIKey of 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
The InChIKey is AOVFHUBLTVPXOC-RIRHRYGJSA-N. The full InChI is InChI=1S/C48H36N4.Ni/c1-2-3-16-36-31-43-46(34-21-12-6-13-22-34)41-28-27-39(50-41)44(32-17-8-4-9-18-32)37-25-26-38(49-37)45(33-19-10-5-11-20-33)40-29-30-42(51-40)47(48(36)52-43)35-23-14-7-15-24-35;/h4-15,17-31H,2-3,16H2,1H3;/q-2;+2/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-,48-47-;.
What are the key properties of 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)?
2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) has a molecular weight of 727.54 g/mol, XLogP of 12.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 10327576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).