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

C58H40N8O8Zn — CID 139145436

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

5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrobenzene;zinc (PubChem CID 139145436) has the molecular formula C58H40N8O8Zn and a molecular weight of 1042.40 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;nitrobenzene;zinc.

Molecular Properties

• Compound Name: 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrobenzene;zinc
• PubChem CID: 139145436
• Molecular Formula: C58H40N8O8Zn
• Molecular Weight: 1042.40 g/mol
• Exact Mass: 1040.23
• IUPAC Name: 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrobenzene;zinc
• SMILES: 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.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Zn]
• InChI: InChI=1S/C46H30N6O4.2C6H5NO2.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;2*8-7(9)6-4-2-1-3-5-6;/h3-26H,1-2H3;2*1-5H
• InChIKey: TYAXCNHDFMAURQ-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 228.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.40
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

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;nitrobenzene;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;nitrobenzene;zinc (CID 139145436) is 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrobenzene;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;nitrobenzene;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;nitrobenzene;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.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[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;nitrobenzene;zinc?

The InChIKey is TYAXCNHDFMAURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6O4.2C6H5NO2.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;2*8-7(9)6-4-2-1-3-5-6;/h3-26H,1-2H3;2*1-5H;.

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;nitrobenzene;zinc?

5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;nitrobenzene;zinc has a molecular weight of 1042.40 g/mol, XLogP of 11.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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;nitrobenzene;zinc is sourced from PubChem (CID 139145436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).