benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate

C114H96N8O5Zr2 — CID 139134092

IUPACbenzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate
SMILESCc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.O.[O-][OH2+].[O-][OH2+].[Zr].[Zr].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C48H36N4.3C6H6.2H2O2.H2O.2Zr/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;3*1-2-4-6-5-3-1;2*1-2;;;/h2*5-28H,1-4H3;3*1-6H;2*1H2;1H2;;
InChIKeyPKCVBVGBXAQCJY-UHFFFAOYSA-N
MW1840.52 g/mol
LogP18.48
Rot. Bonds8

About benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate

benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate (PubChem CID 139134092) has the molecular formula C114H96N8O5Zr2 and a molecular weight of 1840.52 g/mol. Its IUPAC name is benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate.

Molecular Properties

Compound Namebenzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate
PubChem CID139134092
Molecular FormulaC114H96N8O5Zr2
Molecular Weight1840.52 g/mol
Exact Mass1836.56
IUPAC Namebenzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate
SMILESCc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.O.[O-][OH2+].[O-][OH2+].[Zr].[Zr].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C48H36N4.3C6H6.2H2O2.H2O.2Zr/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;3*1-2-4-6-5-3-1;2*1-2;;;/h2*5-28H,1-4H3;3*1-6H;2*1H2;1H2;;
InChIKeyPKCVBVGBXAQCJY-UHFFFAOYSA-N
XLogP18.48
TPSA236.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001840.52
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate?
The IUPAC name of benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate (CID 139134092) is benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate.
What is the SMILES notation for benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate?
The canonical SMILES for benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate is Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc2[n-]3)cc1.O.[O-][OH2+].[O-][OH2+].[Zr].[Zr].c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate?
The InChIKey is PKCVBVGBXAQCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H36N4.3C6H6.2H2O2.H2O.2Zr/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;3*1-2-4-6-5-3-1;2*1-2;;;/h2*5-28H,1-4H3;3*1-6H;2*1H2;1H2;;.
What are the key properties of benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate?
benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate has a molecular weight of 1840.52 g/mol, XLogP of 18.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;oxidooxidanium;bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide);zirconium;hydrate is sourced from PubChem (CID 139134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).