zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate

C84H124N4O16Zn — CID 10772839

IUPACzinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate
SMILESCCCCCCOC(=O)CC1=C(CC(=O)OCCCCCC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC(=O)OCCCCCC)c5CC(=O)OCCCCCC)C(CC(=O)OCCCCCC)=C4CC(=O)OCCCCCC)c(CC(=O)OCCCCCC)c3CC(=O)OCCCCCC.[Zn+2]
InChIInChI=1S/C84H124N4O16.Zn/c1-9-17-25-33-41-97-77(89)49-61-62(50-78(90)98-42-34-26-18-10-2)70-58-72-65(53-81(93)101-45-37-29-21-13-5)66(54-82(94)102-46-38-30-22-14-6)74(87-72)60-76-68(56-84(96)104-48-40-32-24-16-8)67(55-83(95)103-47-39-31-23-15-7)75(88-76)59-73-64(52-80(92)100-44-36-28-20-12-4)63(71(86-73)57-69(61)85-70)51-79(91)99-43-35-27-19-11-3;/h57-60H,9-56H2,1-8H3;/q-2;+2/b69-57-,70-58-,71-57-,72-58-,73-59-,74-60-,75-59-,76-60-;
InChIKeyHXFZJVFXMFEAOA-XMFGLIBJSA-N
MW1511.32 g/mol
LogP18.11
Rot. Bonds56

About zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate

zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate (PubChem CID 10772839) has the molecular formula C84H124N4O16Zn and a molecular weight of 1511.32 g/mol. Its IUPAC name is zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate.

Molecular Properties

Compound Namezinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate
PubChem CID10772839
Molecular FormulaC84H124N4O16Zn
Molecular Weight1511.32 g/mol
Exact Mass1508.83
IUPAC Namezinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate
SMILESCCCCCCOC(=O)CC1=C(CC(=O)OCCCCCC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC(=O)OCCCCCC)c5CC(=O)OCCCCCC)C(CC(=O)OCCCCCC)=C4CC(=O)OCCCCCC)c(CC(=O)OCCCCCC)c3CC(=O)OCCCCCC.[Zn+2]
InChIInChI=1S/C84H124N4O16.Zn/c1-9-17-25-33-41-97-77(89)49-61-62(50-78(90)98-42-34-26-18-10-2)70-58-72-65(53-81(93)101-45-37-29-21-13-5)66(54-82(94)102-46-38-30-22-14-6)74(87-72)60-76-68(56-84(96)104-48-40-32-24-16-8)67(55-83(95)103-47-39-31-23-15-7)75(88-76)59-73-64(52-80(92)100-44-36-28-20-12-4)63(71(86-73)57-69(61)85-70)51-79(91)99-43-35-27-19-11-3;/h57-60H,9-56H2,1-8H3;/q-2;+2/b69-57-,70-58-,71-57-,72-58-,73-59-,74-60-,75-59-,76-60-;
InChIKeyHXFZJVFXMFEAOA-XMFGLIBJSA-N
XLogP18.11
TPSA264.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds56
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.32
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(4+)
CID 172547960
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
hexyl 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 102076314
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
zinc ethyl 3-[3-(3-ethoxy-3-oxopropyl)-7,8,17,18-tetraethylporphyrin-21,24-diid-2-yl]propanoate
CID 15968499

Frequently Asked Questions

What is the IUPAC name of zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate?
The IUPAC name of zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate (CID 10772839) is zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate.
What is the SMILES notation for zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate?
The canonical SMILES for zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate is CCCCCCOC(=O)CC1=C(CC(=O)OCCCCCC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC(=O)OCCCCCC)c5CC(=O)OCCCCCC)C(CC(=O)OCCCCCC)=C4CC(=O)OCCCCCC)c(CC(=O)OCCCCCC)c3CC(=O)OCCCCCC.[Zn+2].
What is the InChIKey of zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate?
The InChIKey is HXFZJVFXMFEAOA-XMFGLIBJSA-N. The full InChI is InChI=1S/C84H124N4O16.Zn/c1-9-17-25-33-41-97-77(89)49-61-62(50-78(90)98-42-34-26-18-10-2)70-58-72-65(53-81(93)101-45-37-29-21-13-5)66(54-82(94)102-46-38-30-22-14-6)74(87-72)60-76-68(56-84(96)104-48-40-32-24-16-8)67(55-83(95)103-47-39-31-23-15-7)75(88-76)59-73-64(52-80(92)100-44-36-28-20-12-4)63(71(86-73)57-69(61)85-70)51-79(91)99-43-35-27-19-11-3;/h57-60H,9-56H2,1-8H3;/q-2;+2/b69-57-,70-58-,71-57-,72-58-,73-59-,74-60-,75-59-,76-60-;.
What are the key properties of zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate?
zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate has a molecular weight of 1511.32 g/mol, XLogP of 18.11, 56 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate is sourced from PubChem (CID 10772839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).