nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide

C44H48N4Ni — CID 10818419

IUPACnickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
SMILESCCC1=C(CC)c2cc3[n-]c(c(C#Cc4ccccc4)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2]
InChIInChI=1S/C44H48N4.Ni/c1-9-28-30(11-3)39-25-41-32(13-5)34(15-7)43(47-41)36(23-22-27-20-18-17-19-21-27)44-35(16-8)33(14-6)42(48-44)26-40-31(12-4)29(10-2)38(46-40)24-37(28)45-39;/h17-21,24-26H,9-16H2,1-8H3;/q-2;+2/b37-24-,38-24-,39-25-,40-26-,41-25-,42-26-,43-36-,44-36-;
InChIKeyFKCCPYWVNPNSFZ-DTQBKDNDSA-N
MW691.59 g/mol
LogP10.68
Rot. Bonds8

About nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide

nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide (PubChem CID 10818419) has the molecular formula C44H48N4Ni and a molecular weight of 691.59 g/mol. Its IUPAC name is nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namenickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
PubChem CID10818419
Molecular FormulaC44H48N4Ni
Molecular Weight691.59 g/mol
Exact Mass690.32
IUPAC Namenickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
SMILESCCC1=C(CC)c2cc3[n-]c(c(C#Cc4ccccc4)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2]
InChIInChI=1S/C44H48N4.Ni/c1-9-28-30(11-3)39-25-41-32(13-5)34(15-7)43(47-41)36(23-22-27-20-18-17-19-21-27)44-35(16-8)33(14-6)42(48-44)26-40-31(12-4)29(10-2)38(46-40)24-37(28)45-39;/h17-21,24-26H,9-16H2,1-8H3;/q-2;+2/b37-24-,38-24-,39-25-,40-26-,41-25-,42-26-,43-36-,44-36-;
InChIKeyFKCCPYWVNPNSFZ-DTQBKDNDSA-N
XLogP10.68
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.59
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide with MolForge

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Related Compounds

N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)
CID 11028678
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
2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
CID 58084661
2,3,7,8,12,13,17,18-octaethyl-21-methylporphyrin-21-ium-22,24-diide;platinum(2+)
CID 58666241
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-[4-[2-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide;gold(3+);tetrafluoroborate
CID 11564412
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
15-butyl-2,3,7,8,12,13,17,18-octaethyl-10,20-diphenylporphyrin-22,24-diide-5-carbonitrile;nickel(2+)
CID 10748034
nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene
CID 10817925
zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide
CID 10462737
2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
CID 177491454
3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
CID 134928607

Frequently Asked Questions

What is the IUPAC name of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide?
The IUPAC name of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide (CID 10818419) is nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide.
What is the SMILES notation for nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide?
The canonical SMILES for nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide is CCC1=C(CC)c2cc3[n-]c(c(C#Cc4ccccc4)c4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ni+2].
What is the InChIKey of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide?
The InChIKey is FKCCPYWVNPNSFZ-DTQBKDNDSA-N. The full InChI is InChI=1S/C44H48N4.Ni/c1-9-28-30(11-3)39-25-41-32(13-5)34(15-7)43(47-41)36(23-22-27-20-18-17-19-21-27)44-35(16-8)33(14-6)42(48-44)26-40-31(12-4)29(10-2)38(46-40)24-37(28)45-39;/h17-21,24-26H,9-16H2,1-8H3;/q-2;+2/b37-24-,38-24-,39-25-,40-26-,41-25-,42-26-,43-36-,44-36-;.
What are the key properties of nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide?
nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide has a molecular weight of 691.59 g/mol, XLogP of 10.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide is sourced from PubChem (CID 10818419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).