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

C44H28N4Ni — CID 3732295

IUPACnickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyCXIRWLOIAQYBLZ-DAJBKUBHSA-N
MW671.43 g/mol
LogP10.58
Rot. Bonds4

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

nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 3732295) has the molecular formula C44H28N4Ni and a molecular weight of 671.43 g/mol. Its IUPAC name is nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Namenickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID3732295
Molecular FormulaC44H28N4Ni
Molecular Weight671.43 g/mol
Exact Mass670.17
IUPAC Namenickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2]
InChIInChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyCXIRWLOIAQYBLZ-DAJBKUBHSA-N
XLogP10.58
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.43
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
CID 170997510
CID 170997510
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
nickel(3+);bis(pyridine);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 165365898
bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 146014610
cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 50921065
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081

Frequently Asked Questions

What is the IUPAC name of nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 3732295) is nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Ni+2].
What is the InChIKey of nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is CXIRWLOIAQYBLZ-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 671.43 g/mol, XLogP of 10.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 3732295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).