bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc

C50H40Cl4N4O4Zn — CID 139085871

IUPACbis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.ClCCl.ClCCl.[Zn]
InChIInChI=1S/C48H36N4O4.2CH2Cl2.Zn/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;2*2-1-3;/h5-28H,1-4H3;2*1H2;
InChIKeyJEMKFNQUNJVEMI-UHFFFAOYSA-N
MW968.10 g/mol
LogP10.78
Rot. Bonds8

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

bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (PubChem CID 139085871) has the molecular formula C50H40Cl4N4O4Zn and a molecular weight of 968.10 g/mol. Its IUPAC name is bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.

Molecular Properties

Compound Namebis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
PubChem CID139085871
Molecular FormulaC50H40Cl4N4O4Zn
Molecular Weight968.10 g/mol
Exact Mass964.11
IUPAC Namebis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc
SMILESCOc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.ClCCl.ClCCl.[Zn]
InChIInChI=1S/C48H36N4O4.2CH2Cl2.Zn/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;2*2-1-3;/h5-28H,1-4H3;2*1H2;
InChIKeyJEMKFNQUNJVEMI-UHFFFAOYSA-N
XLogP10.78
TPSA93.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cobalt tetra(p-methoxyphenyl)porphyrin
CID 6508738
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato-kappa^4^N,N',N'',N'''](trifluoromethanesulfonato-kappaO)iron(III)
CID 139080454
CID 139159455
CID 139159455
3-Butyl-1-(4-methoxyphenyl)-6-(trifluoromethyl)indolizine
CID 139186101
meso-Tetrakis(4-pentyloxyphenyl)porphyrinato]silver(II)
CID 139072140
[5,10,15,20-Tetrakis(2,6-dimethoxyphenyl)porphyrinato]zinc(II) dichloromethane tetrasolvate
CID 139073798
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]zinc(II) tetrachloroethane solvate
CID 139073835
{meso-Tetrakis[p-(heptyloxy)phenyl]porphyrinato}silver(II)
CID 139081803
(2,3,5,6-Tetrafluorophenolato)[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato]iron(III) cyclohexane monosolvate
CID 139086077
copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide
CID 139126957
Fe(TOCH3PP)(Hdmpz)
CID 139132692
5,10,15,20-Tetrakis(3,4,5-trimethoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139144653

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The IUPAC name of bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc (CID 139085871) is bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc.
What is the SMILES notation for bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The canonical SMILES for bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.ClCCl.ClCCl.[Zn].
What is the InChIKey of bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
The InChIKey is JEMKFNQUNJVEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O4.2CH2Cl2.Zn/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;2*2-1-3;/h5-28H,1-4H3;2*1H2;.
What are the key properties of bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc?
bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc has a molecular weight of 968.10 g/mol, XLogP of 10.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;zinc is sourced from PubChem (CID 139085871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).