zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione

C52H30N4O2Zn — CID 11083327

IUPACzinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione
SMILESO=C1C(=O)c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([n-]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[n-]6)C=C5)C=C4)cc2-c2ccccc21.[Zn+2]
InChIInChI=1S/C52H32N4O2.Zn/c57-51-36-19-11-10-18-35(36)38-30-34(20-21-37(38)52(51)58)50-45-28-26-43(55-45)48(32-14-6-2-7-15-32)41-24-22-39(53-41)47(31-12-4-1-5-13-31)40-23-25-42(54-40)49(33-16-8-3-9-17-33)44-27-29-46(50)56-44;/h1-30H,(H2,53,54,55,56,57,58);/q;+2/p-2/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-;
InChIKeyVFHPRVRQGFPHNX-RYKZPZDGSA-L
MW808.23 g/mol
LogP11.63
Rot. Bonds4

About zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione

zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione (PubChem CID 11083327) has the molecular formula C52H30N4O2Zn and a molecular weight of 808.23 g/mol. Its IUPAC name is zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione.

Molecular Properties

Compound Namezinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione
PubChem CID11083327
Molecular FormulaC52H30N4O2Zn
Molecular Weight808.23 g/mol
Exact Mass806.17
IUPAC Namezinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione
SMILESO=C1C(=O)c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([n-]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[n-]6)C=C5)C=C4)cc2-c2ccccc21.[Zn+2]
InChIInChI=1S/C52H32N4O2.Zn/c57-51-36-19-11-10-18-35(36)38-30-34(20-21-37(38)52(51)58)50-45-28-26-43(55-45)48(32-14-6-2-7-15-32)41-24-22-39(53-41)47(31-12-4-1-5-13-31)40-23-25-42(54-40)49(33-16-8-3-9-17-33)44-27-29-46(50)56-44;/h1-30H,(H2,53,54,55,56,57,58);/q;+2/p-2/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-;
InChIKeyVFHPRVRQGFPHNX-RYKZPZDGSA-L
XLogP11.63
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.23
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
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
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
dizinc;5,10,15,20-tetraphenyl-2-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diide
CID 146020193
chlororuthenium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 169046484
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
nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
CID 146020185
dizinc;15-(5,10,15,20-tetraphenylporphyrin-22,24-diid-2-yl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 22835599
dizinc;5-[10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diid-5-yl]-10,20-diphenyl-15-[4-(trifluoromethyl)phenyl]porphyrin-22,24-diide
CID 22835652

Frequently Asked Questions

What is the IUPAC name of zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione?
The IUPAC name of zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione (CID 11083327) is zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione.
What is the SMILES notation for zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione?
The canonical SMILES for zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione is O=C1C(=O)c2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([n-]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[n-]6)C=C5)C=C4)cc2-c2ccccc21.[Zn+2].
What is the InChIKey of zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione?
The InChIKey is VFHPRVRQGFPHNX-RYKZPZDGSA-L. The full InChI is InChI=1S/C52H32N4O2.Zn/c57-51-36-19-11-10-18-35(36)38-30-34(20-21-37(38)52(51)58)50-45-28-26-43(55-45)48(32-14-6-2-7-15-32)41-24-22-39(53-41)47(31-12-4-1-5-13-31)40-23-25-42(54-40)49(33-16-8-3-9-17-33)44-27-29-46(50)56-44;/h1-30H,(H2,53,54,55,56,57,58);/q;+2/p-2/b47-39-,47-40-,48-41-,48-43-,49-42-,49-44-,50-45-,50-46-;.
What are the key properties of zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione?
zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione has a molecular weight of 808.23 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenanthrene-9,10-dione is sourced from PubChem (CID 11083327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).