copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile

C72H44CuN12O8 — CID 139062386

About copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile

copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile (PubChem CID 139062386) has the molecular formula C72H44CuN12O8 and a molecular weight of 1268.77 g/mol. Its IUPAC name is copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile.

Molecular Properties

• Compound Name: copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile
• PubChem CID: 139062386
• Molecular Formula: C72H44CuN12O8
• Molecular Weight: 1268.77 g/mol
• Exact Mass: 1267.27
• IUPAC Name: copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile
• SMILES: N#Cc1cccc([C+]2c3ccc([n-]3)[C+](c3cccc(C#N)c3)c3ccc([n-]3)[C+](c3cccc(C#N)c3)c3ccc([n-]3)[C+](c3cccc(C#N)c3)c3ccc2[n-]3)c1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Cu]
• InChI: InChI=1S/C48H24N8.4C6H5NO2.Cu/c49-25-29-5-1-9-33(21-29)45-37-13-15-39(53-37)46(34-10-2-6-30(22-34)26-50)41-17-19-43(55-41)48(36-12-4-8-32(24-36)28-52)44-20-18-42(56-44)47(40-16-14-38(45)54-40)35-11-3-7-31(23-35)27-51;4*8-7(9)6-4-2-1-3-5-6;/h1-24H;4*1-5H
• InChIKey: UENVFPCZWLWBQZ-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 324.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.77
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile?

The IUPAC name of copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile (CID 139062386) is copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile.

What is the SMILES notation for copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile?

The canonical SMILES for copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile is N#Cc1cccc([C+]2c3ccc([n-]3)[C+](c3cccc(C#N)c3)c3ccc([n-]3)[C+](c3cccc(C#N)c3)c3ccc([n-]3)[C+](c3cccc(C#N)c3)c3ccc2[n-]3)c1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Cu].

What is the InChIKey of copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile?

The InChIKey is UENVFPCZWLWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N8.4C6H5NO2.Cu/c49-25-29-5-1-9-33(21-29)45-37-13-15-39(53-37)46(34-10-2-6-30(22-34)26-50)41-17-19-43(55-41)48(36-12-4-8-32(24-36)28-52)44-20-18-42(56-44)47(40-16-14-38(45)54-40)35-11-3-7-31(23-35)27-51;4*8-7(9)6-4-2-1-3-5-6;/h1-24H;4*1-5H;.

What are the key properties of copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile?

copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile has a molecular weight of 1268.77 g/mol, XLogP of 13.77, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for copper;nitrobenzene;3-[10,15,20-tris(3-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile is sourced from PubChem (CID 139062386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).