zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid

C50H31N5O2Zn — CID 59844022

IUPACzinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid
SMILES[C-]#[N+]/C(=C\C=C\c1cc2[n-]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1)C(=O)O.[Zn+2]
InChIInChI=1S/C50H32N5O2.Zn/c1-51-43(50(56)57)24-14-23-36-31-44-47(34-19-10-4-11-20-34)41-28-27-39(53-41)45(32-15-6-2-7-16-32)37-25-26-38(52-37)46(33-17-8-3-9-18-33)40-29-30-42(54-40)48(49(36)55-44)35-21-12-5-13-22-35;/h2-31H,(H2-,52,53,54,55,56,57);/q-1;+2/p-1/b23-14+,43-24-,45-37-,45-39-,46-38-,46-40-,47-41-,47-44-,48-42-,49-48-;
InChIKeyCAWXABLQGHCFFL-QFJZHKQESA-M
MW799.22 g/mol
LogP11.48
Rot. Bonds7

About zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid

zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid (PubChem CID 59844022) has the molecular formula C50H31N5O2Zn and a molecular weight of 799.22 g/mol. Its IUPAC name is zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Namezinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid
PubChem CID59844022
Molecular FormulaC50H31N5O2Zn
Molecular Weight799.22 g/mol
Exact Mass797.18
IUPAC Namezinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid
SMILES[C-]#[N+]/C(=C\C=C\c1cc2[n-]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1)C(=O)O.[Zn+2]
InChIInChI=1S/C50H32N5O2.Zn/c1-51-43(50(56)57)24-14-23-36-31-44-47(34-19-10-4-11-20-34)41-28-27-39(53-41)45(32-15-6-2-7-16-32)37-25-26-38(52-37)46(33-17-8-3-9-18-33)40-29-30-42(54-40)48(49(36)55-44)35-21-12-5-13-22-35;/h2-31H,(H2-,52,53,54,55,56,57);/q-1;+2/p-1/b23-14+,43-24-,45-37-,45-39-,46-38-,46-40-,47-41-,47-44-,48-42-,49-48-;
InChIKeyCAWXABLQGHCFFL-QFJZHKQESA-M
XLogP11.48
TPSA95.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.22
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

zinc 2-ethenyl-5,10,15,20-tetraphenylporphyrin-21,23-diide
CID 24949359
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
zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium
CID 158871707
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
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
CID 157309178
CID 157309178
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

Frequently Asked Questions

What is the IUPAC name of zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid?
The IUPAC name of zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid (CID 59844022) is zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid.
What is the SMILES notation for zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid?
The canonical SMILES for zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid is [C-]#[N+]/C(=C\C=C\c1cc2[n-]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1)C(=O)O.[Zn+2].
What is the InChIKey of zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid?
The InChIKey is CAWXABLQGHCFFL-QFJZHKQESA-M. The full InChI is InChI=1S/C50H32N5O2.Zn/c1-51-43(50(56)57)24-14-23-36-31-44-47(34-19-10-4-11-20-34)41-28-27-39(53-41)45(32-15-6-2-7-16-32)37-25-26-38(52-37)46(33-17-8-3-9-18-33)40-29-30-42(54-40)48(49(36)55-44)35-21-12-5-13-22-35;/h2-31H,(H2-,52,53,54,55,56,57);/q-1;+2/p-1/b23-14+,43-24-,45-37-,45-39-,46-38-,46-40-,47-41-,47-44-,48-42-,49-48-;.
What are the key properties of zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid?
zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid has a molecular weight of 799.22 g/mol, XLogP of 11.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (2Z,4E)-2-isocyano-5-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 59844022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).