dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate

C37H32Cl4N4O2Zn — CID 174750270

IUPACdichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCOC(=O)CCC(c1cccc2ccccc12)C(Cl)Cl.Cl[Zn]Cl
InChIInChI=1S/C20H14N4.C17H18Cl2O2.2ClH.Zn/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-21-16(20)11-10-15(17(18)19)14-9-5-7-12-6-3-4-8-13(12)14;;;/h1-12,21-22H;3-9,15,17H,2,10-11H2,1H3;2*1H;/q;;;;+2/p-2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;
InChIKeyJVJZLFVRFOPBQS-YCWHZZGXSA-L
MW771.89 g/mol
LogP11.10
Rot. Bonds6

About dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate

dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate (PubChem CID 174750270) has the molecular formula C37H32Cl4N4O2Zn and a molecular weight of 771.89 g/mol. Its IUPAC name is dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate.

Molecular Properties

Compound Namedichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate
PubChem CID174750270
Molecular FormulaC37H32Cl4N4O2Zn
Molecular Weight771.89 g/mol
Exact Mass768.06
IUPAC Namedichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCOC(=O)CCC(c1cccc2ccccc12)C(Cl)Cl.Cl[Zn]Cl
InChIInChI=1S/C20H14N4.C17H18Cl2O2.2ClH.Zn/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-21-16(20)11-10-15(17(18)19)14-9-5-7-12-6-3-4-8-13(12)14;;;/h1-12,21-22H;3-9,15,17H,2,10-11H2,1H3;2*1H;/q;;;;+2/p-2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;
InChIKeyJVJZLFVRFOPBQS-YCWHZZGXSA-L
XLogP11.10
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(21,22-dihydroporphyrin);ethyl 4,4-dinaphthalen-1-ylbutanoate
CID 174843789
ethyl 5-hydroxy-4-naphthalen-1-ylhexanoate
CID 174829353
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
zinc 21,22-dihydroporphyrin
CID 21123910
ethyl (4S)-4-naphthalen-1-yl-3-oxohexanoate
CID 129382267
5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin
CID 68881414
propyl 3-amino-3-naphthalen-1-ylpropanoate
CID 23109941
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
21,22-dihydroporphyrin;methanone;ruthenium(1+)
CID 175593916
ethyl 3-(3-chloronaphthalen-1-yl)propanoate
CID 175159774
21,22-dihydroporphyrin;stilbene
CID 159218898

Frequently Asked Questions

What is the IUPAC name of dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate?
The IUPAC name of dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate (CID 174750270) is dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate.
What is the SMILES notation for dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate?
The canonical SMILES for dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.CCOC(=O)CCC(c1cccc2ccccc12)C(Cl)Cl.Cl[Zn]Cl.
What is the InChIKey of dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate?
The InChIKey is JVJZLFVRFOPBQS-YCWHZZGXSA-L. The full InChI is InChI=1S/C20H14N4.C17H18Cl2O2.2ClH.Zn/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;1-2-21-16(20)11-10-15(17(18)19)14-9-5-7-12-6-3-4-8-13(12)14;;;/h1-12,21-22H;3-9,15,17H,2,10-11H2,1H3;2*1H;/q;;;;+2/p-2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;;;;.
What are the key properties of dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate?
dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate has a molecular weight of 771.89 g/mol, XLogP of 11.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozinc;21,22-dihydroporphyrin;ethyl 5,5-dichloro-4-naphthalen-1-ylpentanoate is sourced from PubChem (CID 174750270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).