nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc

C60H34N10O4Zn — CID 139134681

About nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc

nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc (PubChem CID 139134681) has the molecular formula C60H34N10O4Zn and a molecular weight of 1024.39 g/mol. Its IUPAC name is nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc.

Molecular Properties

• Compound Name: nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc
• PubChem CID: 139134681
• Molecular Formula: C60H34N10O4Zn
• Molecular Weight: 1024.39 g/mol
• Exact Mass: 1022.21
• IUPAC Name: nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc
• SMILES: N#Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Zn]
• InChI: InChI=1S/C48H24N8.2C6H5NO2.Zn/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;2*8-7(9)6-4-2-1-3-5-6;/h1-24H;2*1-5H
• InChIKey: SDOLIGSJTDJWOY-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 237.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.39
LogP ≤ 5	10.58
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 nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

The IUPAC name of nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc (CID 139134681) is nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc.

What is the SMILES notation for nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

The canonical SMILES for nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc is N#Cc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc([n-]3)[C+](c3ccc(C#N)cc3)c3ccc2[n-]3)cc1.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.[Zn].

What is the InChIKey of nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

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

What are the key properties of nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc?

nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc has a molecular weight of 1024.39 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for nitrobenzene;4-[10,15,20-tris(4-cyanophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraid-5-yl]benzonitrile;zinc is sourced from PubChem (CID 139134681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).