zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide

C46H30N4Zn — CID 24949359

IUPACzinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide
SMILESC=Cc1cc2[n-]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.[Zn+2]
InChIInChI=1S/C46H30N4.Zn/c1-2-30-29-41-44(33-19-11-5-12-20-33)39-26-25-37(48-39)42(31-15-7-3-8-16-31)35-23-24-36(47-35)43(32-17-9-4-10-18-32)38-27-28-40(49-38)45(46(30)50-41)34-21-13-6-14-22-34;/h2-29H,1H2;/q-2;+2/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-;
InChIKeyOJCGKJITAHQPQO-WNTUHYLGSA-N
MW704.16 g/mol
LogP11.22
Rot. Bonds5

About zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide

zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide (PubChem CID 24949359) has the molecular formula C46H30N4Zn and a molecular weight of 704.16 g/mol. Its IUPAC name is zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide.

Molecular Properties

Compound Namezinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide
PubChem CID24949359
Molecular FormulaC46H30N4Zn
Molecular Weight704.16 g/mol
Exact Mass702.18
IUPAC Namezinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide
SMILESC=Cc1cc2[n-]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.[Zn+2]
InChIInChI=1S/C46H30N4.Zn/c1-2-30-29-41-44(33-19-11-5-12-20-33)39-26-25-37(48-39)42(31-15-7-3-8-16-31)35-23-24-36(47-35)43(32-17-9-4-10-18-32)38-27-28-40(49-38)45(46(30)50-41)34-21-13-6-14-22-34;/h2-29H,1H2;/q-2;+2/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-;
InChIKeyOJCGKJITAHQPQO-WNTUHYLGSA-N
XLogP11.22
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.16
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
dizinc;5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diide
CID 146020193
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
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
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid
CID 59844022
dicopper;6,11,16,25,30,35-hexakis-phenyl-40,41,44,45-tetraza-39,42,43,46-tetrazanidanonacyclo[34.2.1.12,5.17,10.112,15.117,20.121,24.126,29.131,34]hexatetraconta-1,3,5,7(45),8,10,12(44),13,15,17,19,21,23,25,27,29(41),30,32,34(40),35,37-henicosaene
CID 140772135
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
2-ethenyl-5,10,15,20-tetraphenylporphyrin-22,24-diide;nickel(2+)
CID 10996082

Frequently Asked Questions

What is the IUPAC name of zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide?
The IUPAC name of zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide (CID 24949359) is zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide.
What is the SMILES notation for zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide?
The canonical SMILES for zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide is C=Cc1cc2[n-]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.[Zn+2].
What is the InChIKey of zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide?
The InChIKey is OJCGKJITAHQPQO-WNTUHYLGSA-N. The full InChI is InChI=1S/C46H30N4.Zn/c1-2-30-29-41-44(33-19-11-5-12-20-33)39-26-25-37(48-39)42(31-15-7-3-8-16-31)35-23-24-36(47-35)43(32-17-9-4-10-18-32)38-27-28-40(49-38)45(46(30)50-41)34-21-13-6-14-22-34;/h2-29H,1H2;/q-2;+2/b42-35-,42-37-,43-36-,43-38-,44-39-,44-41-,45-40-,46-45-;.
What are the key properties of zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide?
zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide has a molecular weight of 704.16 g/mol, XLogP of 11.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide is sourced from PubChem (CID 24949359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).