zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide

C42H34N4Zn — CID 164677599

IUPACzinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
SMILESC=Cc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(C#CCCCCCC)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C42H34N4.Zn/c1-3-5-6-7-8-15-20-32-35-23-27-39(45-35)41(29-16-11-9-12-17-29)37-25-21-33(43-37)31(4-2)34-22-26-38(44-34)42(30-18-13-10-14-19-30)40-28-24-36(32)46-40;/h4,9-14,16-19,21-28H,2-3,5-8H2,1H3;/q-2;+2/b33-31-,34-31-,35-32-,36-32-,41-37-,41-39-,42-38-,42-40-;
InChIKeyZMYMUUOKKKABGF-BNNLMONQSA-N
MW660.15 g/mol
LogP10.21
Rot. Bonds7

About zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide

zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide (PubChem CID 164677599) has the molecular formula C42H34N4Zn and a molecular weight of 660.15 g/mol. Its IUPAC name is zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide.

Molecular Properties

Compound Namezinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
PubChem CID164677599
Molecular FormulaC42H34N4Zn
Molecular Weight660.15 g/mol
Exact Mass658.21
IUPAC Namezinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide
SMILESC=Cc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(C#CCCCCCC)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2]
InChIInChI=1S/C42H34N4.Zn/c1-3-5-6-7-8-15-20-32-35-23-27-39(45-35)41(29-16-11-9-12-17-29)37-25-21-33(43-37)31(4-2)34-22-26-38(44-34)42(30-18-13-10-14-19-30)40-28-24-36(32)46-40;/h4,9-14,16-19,21-28H,2-3,5-8H2,1H3;/q-2;+2/b33-31-,34-31-,35-32-,36-32-,41-37-,41-39-,42-38-,42-40-;
InChIKeyZMYMUUOKKKABGF-BNNLMONQSA-N
XLogP10.21
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.15
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

zinc 5-ethenyl-10,15,20-tris(4-methylphenyl)porphyrin-22,24-diide
CID 11250914
dizinc;5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)ethynyl]porphyrin-22,24-diide
CID 56653139
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
5,15-dibutyl-10,20-diphenylporphyrin-22,24-diide;nickel(2+)
CID 11114854
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
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
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
zinc 5-butyl-10,20-bis(3-methoxyphenyl)-15-(2-phenylethynyl)porphyrin-22,24-diide
CID 56652116
zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide
CID 24949359

Frequently Asked Questions

What is the IUPAC name of zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide?
The IUPAC name of zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide (CID 164677599) is zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide.
What is the SMILES notation for zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide?
The canonical SMILES for zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide is C=Cc1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(C#CCCCCCC)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Zn+2].
What is the InChIKey of zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide?
The InChIKey is ZMYMUUOKKKABGF-BNNLMONQSA-N. The full InChI is InChI=1S/C42H34N4.Zn/c1-3-5-6-7-8-15-20-32-35-23-27-39(45-35)41(29-16-11-9-12-17-29)37-25-21-33(43-37)31(4-2)34-22-26-38(44-34)42(30-18-13-10-14-19-30)40-28-24-36(32)46-40;/h4,9-14,16-19,21-28H,2-3,5-8H2,1H3;/q-2;+2/b33-31-,34-31-,35-32-,36-32-,41-37-,41-39-,42-38-,42-40-;.
What are the key properties of zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide?
zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide has a molecular weight of 660.15 g/mol, XLogP of 10.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 5-ethenyl-15-oct-1-ynyl-10,20-diphenylporphyrin-22,24-diide is sourced from PubChem (CID 164677599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).