5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)

C51H42N4Ni — CID 23629377

IUPAC5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)
SMILESCCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2]
InChIInChI=1S/C51H42N4.Ni/c1-6-33-14-18-36(19-15-33)49-43-27-25-40(53-43)47(34-10-8-7-9-11-34)39-24-26-41(52-39)48(35-16-12-32(2)13-17-35)42-28-30-45(54-42)50(46-31-29-44(49)55-46)37-20-22-38(23-21-37)51(3,4)5;/h7-31H,6H2,1-5H3;/q-2;+2/b47-39-,47-40-,48-41-,48-42-,49-43-,49-44-,50-45-,50-46-;
InChIKeyTUKKFZHKWIZMDV-BZEPWWCJSA-N
MW769.62 g/mol
LogP12.75
Rot. Bonds5

About 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)

5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+) (PubChem CID 23629377) has the molecular formula C51H42N4Ni and a molecular weight of 769.62 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)
PubChem CID23629377
Molecular FormulaC51H42N4Ni
Molecular Weight769.62 g/mol
Exact Mass768.28
IUPAC Name5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)
SMILESCCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2]
InChIInChI=1S/C51H42N4.Ni/c1-6-33-14-18-36(19-15-33)49-43-27-25-40(53-43)47(34-10-8-7-9-11-34)39-24-26-41(52-39)48(35-16-12-32(2)13-17-35)42-28-30-45(54-42)50(46-31-29-44(49)55-46)37-20-22-38(23-21-37)51(3,4)5;/h7-31H,6H2,1-5H3;/q-2;+2/b47-39-,47-40-,48-41-,48-42-,49-43-,49-44-,50-45-,50-46-;
InChIKeyTUKKFZHKWIZMDV-BZEPWWCJSA-N
XLogP12.75
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.62
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+) with MolForge

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Related Compounds

nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
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
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
dizinc;5-[10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diide
CID 22835652
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
zinc [4-[10,15,20-tris(4-methylphenyl)porphyrin-22,24-diid-5-yl]phenyl]methanol
CID 11274195
molybdenum(2+);2-phenylethynylbenzene;5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 5249671
dizinc;5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)ethynyl]porphyrin-22,24-diide
CID 56653139

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+) (CID 23629377) is 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+) is CCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C(C)(C)C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ni+2].
What is the InChIKey of 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)?
The InChIKey is TUKKFZHKWIZMDV-BZEPWWCJSA-N. The full InChI is InChI=1S/C51H42N4.Ni/c1-6-33-14-18-36(19-15-33)49-43-27-25-40(53-43)47(34-10-8-7-9-11-34)39-24-26-41(52-39)48(35-16-12-32(2)13-17-35)42-28-30-45(54-42)50(46-31-29-44(49)55-46)37-20-22-38(23-21-37)51(3,4)5;/h7-31H,6H2,1-5H3;/q-2;+2/b47-39-,47-40-,48-41-,48-42-,49-43-,49-44-,50-45-,50-46-;.
What are the key properties of 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+)?
5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+) has a molecular weight of 769.62 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-10-(4-ethylphenyl)-20-(4-methylphenyl)-15-phenylporphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 23629377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).