nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C50H29Cl4N5O2Zn — CID 139066023

IUPACnitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESClc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.[Zn]
InChIInChI=1S/C44H24Cl4N4.C6H5NO2.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;8-7(9)6-4-2-1-3-5-6;/h1-24H;1-5H;
InChIKeyTUVAKNSOMGTWQJ-UHFFFAOYSA-N
MW939.02 g/mol
LogP12.11
Rot. Bonds5

About nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139066023) has the molecular formula C50H29Cl4N5O2Zn and a molecular weight of 939.02 g/mol. Its IUPAC name is nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

Compound Namenitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
PubChem CID139066023
Molecular FormulaC50H29Cl4N5O2Zn
Molecular Weight939.02 g/mol
Exact Mass935.04
IUPAC Namenitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESClc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.[Zn]
InChIInChI=1S/C44H24Cl4N4.C6H5NO2.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;8-7(9)6-4-2-1-3-5-6;/h1-24H;1-5H;
InChIKeyTUVAKNSOMGTWQJ-UHFFFAOYSA-N
XLogP12.11
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.02
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2,3,5,10,12,13,15,20-Octaaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
CID 139074335
(Nitrato-kappaO)oxido(tetraphenylporphyrinato-kappa^4^N)molybdenum(V) benzene solvate
CID 139075358
zinc(II)-tetra(4-cyanophenyl)porphyrin dinitrophenyl solvate
CID 139134681
Zn-5,15-di(4-methylphenyl)-10,20-di(4-nitrophenyl)porphyrin
CID 139145434
Zn-5,15-di(4-methylphenyl)-10,20-di(4-nitrophenyl) porphyrin-Nitrobenzene Solvate
CID 139145436
beta-octachloro-meso-tetraphenylporphyrinatozinc(II)
CID 139178508
Bis(benzylamine-kappaN)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-kappa^4^N]iron(II) n-hexane monosolvate
CID 168326408
Nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)-2-nitroporphyrin-23,24-diide
CID 16120209
5,10,15,20-tetrakis(3-cyanophenyl)porphyrinatocopper(II) nitrobenzene trisolvate
CID 139062386

Frequently Asked Questions

What is the IUPAC name of nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The IUPAC name of nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139066023) is nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.
What is the SMILES notation for nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The canonical SMILES for nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is Clc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc([n-]3)[C+](c3ccc(Cl)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.[Zn].
What is the InChIKey of nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The InChIKey is TUVAKNSOMGTWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24Cl4N4.C6H5NO2.Zn/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;8-7(9)6-4-2-1-3-5-6;/h1-24H;1-5H;.
What are the key properties of nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 939.02 g/mol, XLogP of 12.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139066023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).