5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C46H30N6O4Zn — CID 139145434

IUPAC5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESCc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc([N+](=O)[O-])cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc([N+](=O)[O-])cc3)c3ccc2[n-]3)cc1.[Zn]
InChIInChI=1S/C46H30N6O4.Zn/c1-27-3-7-29(8-4-27)43-35-19-23-39(47-35)45(31-11-15-33(16-12-31)51(53)54)41-25-21-37(49-41)44(30-9-5-28(2)6-10-30)38-22-26-42(50-38)46(40-24-20-36(43)48-40)32-13-17-34(18-14-32)52(55)56;/h3-26H,1-2H3;
InChIKeyGRDFOQVRPLKMIZ-UHFFFAOYSA-N
MW796.17 g/mol
LogP8.34
Rot. Bonds6

About 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139145434) has the molecular formula C46H30N6O4Zn and a molecular weight of 796.17 g/mol. Its IUPAC name is 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

Compound Name5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
PubChem CID139145434
Molecular FormulaC46H30N6O4Zn
Molecular Weight796.17 g/mol
Exact Mass794.16
IUPAC Name5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESCc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc([N+](=O)[O-])cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc([N+](=O)[O-])cc3)c3ccc2[n-]3)cc1.[Zn]
InChIInChI=1S/C46H30N6O4.Zn/c1-27-3-7-29(8-4-27)43-35-19-23-39(47-35)45(31-11-15-33(16-12-31)51(53)54)41-25-21-37(49-41)44(30-9-5-28(2)6-10-30)38-22-26-42(50-38)46(40-24-20-36(43)48-40)32-13-17-34(18-14-32)52(55)56;/h3-26H,1-2H3;
InChIKeyGRDFOQVRPLKMIZ-UHFFFAOYSA-N
XLogP8.34
TPSA142.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.17
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[tetrakis(4-iodophenyl)porphyrinato]zinc(II)
CID 139060176
Nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139066023
Bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139066839
[Fe(TTP)(THF)~2~]
CID 139067780
(dimethylformamide)(tetraphenylporphyrinato)zinc(II)
CID 139068876
(Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)
CID 139070307
(Nitrato-kappaO)oxido(tetraphenylporphyrinato-kappa^4^N)molybdenum(V) benzene solvate
CID 139075358
meso-[5,10,15,20-Tetrakis(4-cyanophenyl)porphyrinato]zinc
CID 139080870
(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)zinc (18-crown-6)
CID 139085855
Hafnium;nitrobenzene;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);diperoxide
CID 139127458
[Ru(TPP)O]2O
CID 139129367
Benzhydrylideneazanide;ruthenium(2+);5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;hydroxide
CID 139129409

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The IUPAC name of 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139145434) is 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.
What is the SMILES notation for 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The canonical SMILES for 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc([N+](=O)[O-])cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc([N+](=O)[O-])cc3)c3ccc2[n-]3)cc1.[Zn].
What is the InChIKey of 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The InChIKey is GRDFOQVRPLKMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6O4.Zn/c1-27-3-7-29(8-4-27)43-35-19-23-39(47-35)45(31-11-15-33(16-12-31)51(53)54)41-25-21-37(49-41)44(30-9-5-28(2)6-10-30)38-22-26-42(50-38)46(40-24-20-36(43)48-40)32-13-17-34(18-14-32)52(55)56;/h3-26H,1-2H3;.
What are the key properties of 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 796.17 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139145434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).