bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide

C48H34N6Ni+ — CID 146014610

IUPACbis(acetonitrile);nickel(3+);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.CC#N.CC#N.[Ni+3]
InChIInChI=1S/C44H28N4.2C2H3N.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;2*1-2-3;/h1-28H;2*1H3;/q-2;;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyYRWZBJIERIBUFN-NBICUONBSA-N
MW753.54 g/mol
LogP11.64
Rot. Bonds4

About bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide

bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 146014610) has the molecular formula C48H34N6Ni+ and a molecular weight of 753.54 g/mol. Its IUPAC name is bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Namebis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID146014610
Molecular FormulaC48H34N6Ni+
Molecular Weight753.54 g/mol
Exact Mass752.22
IUPAC Namebis(acetonitrile);nickel(3+);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.CC#N.CC#N.[Ni+3]
InChIInChI=1S/C44H28N4.2C2H3N.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;2*1-2-3;/h1-28H;2*1H3;/q-2;;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyYRWZBJIERIBUFN-NBICUONBSA-N
XLogP11.64
TPSA101.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.54
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
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
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
nickel(3+);bis(pyridine);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 165365898
cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 50921065

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 146014610) is bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for bis(acetonitrile);nickel(3+);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.CC#N.CC#N.[Ni+3].
What is the InChIKey of bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is YRWZBJIERIBUFN-NBICUONBSA-N. The full InChI is InChI=1S/C44H28N4.2C2H3N.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;2*1-2-3;/h1-28H;2*1H3;/q-2;;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.
What are the key properties of bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide?
bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 753.54 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 146014610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).