chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C90H92Cl2N6Ni — CID 139099584

About chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139099584) has the molecular formula C90H92Cl2N6Ni and a molecular weight of 1387.37 g/mol. Its IUPAC name is chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• PubChem CID: 139099584
• Molecular Formula: C90H92Cl2N6Ni
• Molecular Weight: 1387.37 g/mol
• Exact Mass: 1384.61
• IUPAC Name: chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• SMILES: CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-c4ccccn4)c([n-]3)[C+](c3ccccc3)c3[n-]c(cc3-c3ccccn3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.Clc1ccccc1.Clc1ccccc1.[Ni]
• InChI: InChI=1S/C78H82N6.2C6H5Cl.Ni/c1-73(2,3)51-36-48(37-52(42-51)74(4,5)6)67-61-30-32-63(81-61)68(49-38-53(75(7,8)9)43-54(39-49)76(10,11)12)65-45-57(59-28-22-24-34-79-59)71(83-65)70(47-26-20-19-21-27-47)72-58(60-29-23-25-35-80-60)46-66(84-72)69(64-33-31-62(67)82-64)50-40-55(77(13,14)15)44-56(41-50)78(16,17)18;2*7-6-4-2-1-3-5-6;/h19-46H,1-18H3;2*1-5H
• InChIKey: WPNWSXPPMUVMOM-UHFFFAOYSA-N
• XLogP: 22.49
• TPSA: 82.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.37
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The IUPAC name of chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139099584) is chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

What is the SMILES notation for chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The canonical SMILES for chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is CC(C)(C)c1cc([C+]2c3ccc([n-]3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-c4ccccn4)c([n-]3)[C+](c3ccccc3)c3[n-]c(cc3-c3ccccn3)[C+](c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc2[n-]3)cc(C(C)(C)C)c1.Clc1ccccc1.Clc1ccccc1.[Ni].

What is the InChIKey of chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The InChIKey is WPNWSXPPMUVMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82N6.2C6H5Cl.Ni/c1-73(2,3)51-36-48(37-52(42-51)74(4,5)6)67-61-30-32-63(81-61)68(49-38-53(75(7,8)9)43-54(39-49)76(10,11)12)65-45-57(59-28-22-24-34-79-59)71(83-65)70(47-26-20-19-21-27-47)72-58(60-29-23-25-35-80-60)46-66(84-72)69(64-33-31-62(67)82-64)50-40-55(77(13,14)15)44-56(41-50)78(16,17)18;2*7-6-4-2-1-3-5-6;/h19-46H,1-18H3;2*1-5H;.

What are the key properties of chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 1387.37 g/mol, XLogP of 22.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;nickel;5,10,15-tris(3,5-ditert-butylphenyl)-20-phenyl-2,18-dipyridin-2-ylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139099584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).