N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)

C39H51N5Ni — CID 11028678

IUPACN,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)
SMILESCCC1=C(CC)c2cc3[n-]c(c(CN(C)C)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2]
InChIInChI=1S/C39H51N5.Ni/c1-11-23-25(13-3)34-20-36-27(15-5)29(17-7)38(42-36)31(22-44(9)10)39-30(18-8)28(16-6)37(43-39)21-35-26(14-4)24(12-2)33(41-35)19-32(23)40-34;/h19-21H,11-18,22H2,1-10H3;/q-2;+2/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,38-31-,39-31-;
InChIKeyIYJGSSMPVBJNTO-BTGXSRSRSA-N
MW648.57 g/mol
LogP9.34
Rot. Bonds10

About N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)

N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+) (PubChem CID 11028678) has the molecular formula C39H51N5Ni and a molecular weight of 648.57 g/mol. Its IUPAC name is N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+).

Molecular Properties

Compound NameN,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)
PubChem CID11028678
Molecular FormulaC39H51N5Ni
Molecular Weight648.57 g/mol
Exact Mass647.35
IUPAC NameN,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)
SMILESCCC1=C(CC)c2cc3[n-]c(c(CN(C)C)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2]
InChIInChI=1S/C39H51N5.Ni/c1-11-23-25(13-3)34-20-36-27(15-5)29(17-7)38(42-36)31(22-44(9)10)39-30(18-8)28(16-6)37(43-39)21-35-26(14-4)24(12-2)33(41-35)19-32(23)40-34;/h19-21H,11-18,22H2,1-10H3;/q-2;+2/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,38-31-,39-31-;
InChIKeyIYJGSSMPVBJNTO-BTGXSRSRSA-N
XLogP9.34
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.57
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+) with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(4+)
CID 172547960
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(2+)
CID 636283
zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde
CID 11966598
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-21-methylporphyrin-21-ium-22,24-diide;platinum(2+)
CID 58666241
CID 59398931
CID 59398931
2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
CID 58084661
dicopper;2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-5-[2-(2,7,12,17-tetraethyl-3,8,13,18-tetramethylporphyrin-21,23-diid-5-yl)ethyl]porphyrin-21,23-diide
CID 10855214
3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
CID 134928607
(27Z)-6,12,13,17,18,22,23-heptaethyl-27-ethylidene-8,25-diaza-24,26-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(23),2(7),3,8,10,12,14,16(25),17,19,21-undecaene;nickel(2+)
CID 134908626
copper 2,18-diethyl-3,7,8,12,13,17-hexamethylporphyrin-22,24-diide
CID 10625564
butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
CID 158061892

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)?
The IUPAC name of N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+) (CID 11028678) is N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+).
What is the SMILES notation for N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)?
The canonical SMILES for N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+) is CCC1=C(CC)c2cc3[n-]c(c(CN(C)C)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2].
What is the InChIKey of N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)?
The InChIKey is IYJGSSMPVBJNTO-BTGXSRSRSA-N. The full InChI is InChI=1S/C39H51N5.Ni/c1-11-23-25(13-3)34-20-36-27(15-5)29(17-7)38(42-36)31(22-44(9)10)39-30(18-8)28(16-6)37(43-39)21-35-26(14-4)24(12-2)33(41-35)19-32(23)40-34;/h19-21H,11-18,22H2,1-10H3;/q-2;+2/b32-19-,33-19-,34-20-,35-21-,36-20-,37-21-,38-31-,39-31-;.
What are the key properties of N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)?
N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+) has a molecular weight of 648.57 g/mol, XLogP of 9.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+) is sourced from PubChem (CID 11028678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).