nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin

C52H30N4Ni — CID 175753387

IUPACnickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc(c(-c5ccc(C#C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Ni]
InChIInChI=1S/C52H30N4.Ni/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39;/h1-4,9-32,53,56H;/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-;
InChIKeyUEKUSBMXDWCVTA-YOPYOQPVSA-N
MW769.53 g/mol
LogP11.25
Rot. Bonds4

About nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin

nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin (PubChem CID 175753387) has the molecular formula C52H30N4Ni and a molecular weight of 769.53 g/mol. Its IUPAC name is nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Namenickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
PubChem CID175753387
Molecular FormulaC52H30N4Ni
Molecular Weight769.53 g/mol
Exact Mass768.18
IUPAC Namenickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc(c(-c5ccc(C#C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Ni]
InChIInChI=1S/C52H30N4.Ni/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39;/h1-4,9-32,53,56H;/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-;
InChIKeyUEKUSBMXDWCVTA-YOPYOQPVSA-N
XLogP11.25
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.53
LogP ≤ 511.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin 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

5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
CID 175086451
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15,20-tetrakis(3-ethynylphenyl)-21,23-dihydroporphyrin
CID 136707552
cobalt(2+);5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 175701182
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579

Frequently Asked Questions

What is the IUPAC name of nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin (CID 175753387) is nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin is C#Cc1ccc(-c2c3nc(c(-c4ccc(C#C)cc4)c4ccc([nH]4)c(-c4ccc(C#C)cc4)c4nc(c(-c5ccc(C#C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Ni].
What is the InChIKey of nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin?
The InChIKey is UEKUSBMXDWCVTA-YOPYOQPVSA-N. The full InChI is InChI=1S/C52H30N4.Ni/c1-5-33-9-17-37(18-10-33)49-41-25-27-43(53-41)50(38-19-11-34(6-2)12-20-38)45-29-31-47(55-45)52(40-23-15-36(8-4)16-24-40)48-32-30-46(56-48)51(44-28-26-42(49)54-44)39-21-13-35(7-3)14-22-39;/h1-4,9-32,53,56H;/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46-,52-47-,52-48-;.
What are the key properties of nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin?
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin has a molecular weight of 769.53 g/mol, XLogP of 11.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 175753387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).