zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium

C53H40N6O2Zn — CID 158871707

IUPACzinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.N#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/C48H30N5O2.C5H11N.Zn/c49-29-35(48(54)55)27-34-28-42-45(32-17-9-3-10-18-32)40-24-23-38(51-40)43(30-13-5-1-6-14-30)36-21-22-37(50-36)44(31-15-7-2-8-16-31)39-25-26-41(52-39)46(47(34)53-42)33-19-11-4-12-20-33;1-2-4-6-5-3-1;/h1-28H,(H2-,50,51,52,53,54,55);6H,1-5H2;/q-1;;+2/p-1/b35-27+,43-36-,43-38-,44-37-,44-39-,45-40-,45-42-,46-41-,47-46-;;
InChIKeyJBXRHLRTPXORSD-QXWSLBRXSA-M
MW858.33 g/mol
LogP8.97
Rot. Bonds6

About zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium

zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium (PubChem CID 158871707) has the molecular formula C53H40N6O2Zn and a molecular weight of 858.33 g/mol. Its IUPAC name is zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium.

Molecular Properties

Compound Namezinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium
PubChem CID158871707
Molecular FormulaC53H40N6O2Zn
Molecular Weight858.33 g/mol
Exact Mass856.25
IUPAC Namezinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.N#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/C48H30N5O2.C5H11N.Zn/c49-29-35(48(54)55)27-34-28-42-45(32-17-9-3-10-18-32)40-24-23-38(51-40)43(30-13-5-1-6-14-30)36-21-22-37(50-36)44(31-15-7-2-8-16-31)39-25-26-41(52-39)46(47(34)53-42)33-19-11-4-12-20-33;1-2-4-6-5-3-1;/h1-28H,(H2-,50,51,52,53,54,55);6H,1-5H2;/q-1;;+2/p-1/b35-27+,43-36-,43-38-,44-37-,44-39-,45-40-,45-42-,46-41-,47-46-;;
InChIKeyJBXRHLRTPXORSD-QXWSLBRXSA-M
XLogP8.97
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.33
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium?
The IUPAC name of zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium (CID 158871707) is zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium.
What is the SMILES notation for zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium?
The canonical SMILES for zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium is C1CC[NH2+]CC1.N#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;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium?
The InChIKey is JBXRHLRTPXORSD-QXWSLBRXSA-M. The full InChI is InChI=1S/C48H30N5O2.C5H11N.Zn/c49-29-35(48(54)55)27-34-28-42-45(32-17-9-3-10-18-32)40-24-23-38(51-40)43(30-13-5-1-6-14-30)36-21-22-37(50-36)44(31-15-7-2-8-16-31)39-25-26-41(52-39)46(47(34)53-42)33-19-11-4-12-20-33;1-2-4-6-5-3-1;/h1-28H,(H2-,50,51,52,53,54,55);6H,1-5H2;/q-1;;+2/p-1/b35-27+,43-36-,43-38-,44-37-,44-39-,45-40-,45-42-,46-41-,47-46-;;.
What are the key properties of zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium?
zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium has a molecular weight of 858.33 g/mol, XLogP of 8.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(E)-2-cyano-3-(5,10,15,20-tetraphenylporphyrin-21,23-diid-2-yl)prop-2-enoate;piperidin-1-ium is sourced from PubChem (CID 158871707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).