15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)

C53H59N5Ni — CID 10748034

IUPAC15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)
SMILESCCCCc1c2nc(c(-c3ccccc3)c3[n-]c(c(C#N)c4nc(c(-c5ccccc5)c5[n-]c1c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC)C(CC)=C2CC.[Ni+2]
InChIInChI=1S/C53H59N5.Ni/c1-10-19-30-42-46-34(11-2)38(15-6)50(55-46)44(32-26-22-20-23-27-32)52-40(17-8)36(13-4)48(57-52)43(31-54)49-37(14-5)41(18-9)53(58-49)45(33-28-24-21-25-29-33)51-39(16-7)35(12-3)47(42)56-51;/h20-29H,10-19,30H2,1-9H3;/q-2;+2/b46-42-,47-42-,48-43-,49-43-,50-44-,51-45-,52-44-,53-45-;
InChIKeyUMLODSXPQOLTEL-PHJFDPFISA-N
MW824.78 g/mol
LogP13.83
Rot. Bonds13

About 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)

15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+) (PubChem CID 10748034) has the molecular formula C53H59N5Ni and a molecular weight of 824.78 g/mol. Its IUPAC name is 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+).

Molecular Properties

Compound Name15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)
PubChem CID10748034
Molecular FormulaC53H59N5Ni
Molecular Weight824.78 g/mol
Exact Mass823.41
IUPAC Name15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)
SMILESCCCCc1c2nc(c(-c3ccccc3)c3[n-]c(c(C#N)c4nc(c(-c5ccccc5)c5[n-]c1c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC)C(CC)=C2CC.[Ni+2]
InChIInChI=1S/C53H59N5.Ni/c1-10-19-30-42-46-34(11-2)38(15-6)50(55-46)44(32-26-22-20-23-27-32)52-40(17-8)36(13-4)48(57-52)43(31-54)49-37(14-5)41(18-9)53(58-49)45(33-28-24-21-25-29-33)51-39(16-7)35(12-3)47(42)56-51;/h20-29H,10-19,30H2,1-9H3;/q-2;+2/b46-42-,47-42-,48-43-,49-43-,50-44-,51-45-,52-44-,53-45-;
InChIKeyUMLODSXPQOLTEL-PHJFDPFISA-N
XLogP13.83
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-butyl-2,3,7,8,12,13,17,18-octaethyl-5,10,20-triphenyl-21,22-dihydroporphyrin
CID 10795735
2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
CID 10557419
nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
CID 10818419
2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
2-amino-4-(4-cyanophenyl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 3402109
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3116796
2-amino-5-ethyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 856266
2-amino-5-ethyl-4-(4-methylphenyl)-6-propylpyridine-3-carbonitrile
CID 4634975
6-butyl-5-chloro-7-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 23151572
9,10,14,15,24,25,29,30-octaethyl-2,7,12,17,22,27,33,36-octakis-phenyl-4,5,19,20,31,32,34,35-octazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1,3,6(36),7,9,11(35),12,14,16,18,21(33),22,24,26(32),27,29-hexadecaene
CID 134944051
2-amino-6-(butylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 13359707

Frequently Asked Questions

What is the IUPAC name of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)?
The IUPAC name of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+) (CID 10748034) is 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+).
What is the SMILES notation for 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)?
The canonical SMILES for 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+) is CCCCc1c2nc(c(-c3ccccc3)c3[n-]c(c(C#N)c4nc(c(-c5ccccc5)c5[n-]c1c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC)C(CC)=C2CC.[Ni+2].
What is the InChIKey of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)?
The InChIKey is UMLODSXPQOLTEL-PHJFDPFISA-N. The full InChI is InChI=1S/C53H59N5.Ni/c1-10-19-30-42-46-34(11-2)38(15-6)50(55-46)44(32-26-22-20-23-27-32)52-40(17-8)36(13-4)48(57-52)43(31-54)49-37(14-5)41(18-9)53(58-49)45(33-28-24-21-25-29-33)51-39(16-7)35(12-3)47(42)56-51;/h20-29H,10-19,30H2,1-9H3;/q-2;+2/b46-42-,47-42-,48-43-,49-43-,50-44-,51-45-,52-44-,53-45-;.
What are the key properties of 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)?
15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+) has a molecular weight of 824.78 g/mol, XLogP of 13.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+) is sourced from PubChem (CID 10748034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).