(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide

C49H36LaN4O2-2 — CID 139247176

IUPAC(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CC(=O)/C=C(/C)O.[La]
InChIInChI=1S/C44H28N4.C5H8O2.La/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-4(6)3-5(2)7;/h1-28H;3,6H,1-2H3;/q-2;;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;4-3-;
InChIKeyXQYJVEPCWXANTM-WPAGPEGWSA-N
MW851.76 g/mol
LogP11.62
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide

(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide (PubChem CID 139247176) has the molecular formula C49H36LaN4O2-2 and a molecular weight of 851.76 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
PubChem CID139247176
Molecular FormulaC49H36LaN4O2-2
Molecular Weight851.76 g/mol
Exact Mass851.19
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CC(=O)/C=C(/C)O.[La]
InChIInChI=1S/C44H28N4.C5H8O2.La/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-4(6)3-5(2)7;/h1-28H;3,6H,1-2H3;/q-2;;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;4-3-;
InChIKeyXQYJVEPCWXANTM-WPAGPEGWSA-N
XLogP11.62
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.76
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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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
cobalt(3+);prop-1-en-2-olate;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 50921065
dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
bis(acetonitrile);nickel(3+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 146014610
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
ethanol;bis(ruthenium(2+));bis(5,10,15,20-tetraphenylporphyrin-22,24-diide);hydrate
CID 11982081
nickel(2+);(E)-3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)prop-2-enoyl chloride
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide (CID 139247176) is (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide is C1=Cc2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.CC(=O)/C=C(/C)O.[La].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide?
The InChIKey is XQYJVEPCWXANTM-WPAGPEGWSA-N. The full InChI is InChI=1S/C44H28N4.C5H8O2.La/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-4(6)3-5(2)7;/h1-28H;3,6H,1-2H3;/q-2;;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide?
(Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide has a molecular weight of 851.76 g/mol, XLogP of 11.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;lanthanum;5,10,15,20-tetraphenylporphyrin-22,24-diide is sourced from PubChem (CID 139247176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).