tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

C88H56N8O3Ru2 — CID 139129367

About tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (PubChem CID 139129367) has the molecular formula C88H56N8O3Ru2 and a molecular weight of 1475.61 g/mol. Its IUPAC name is tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

Molecular Properties

• Compound Name: tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
• PubChem CID: 139129367
• Molecular Formula: C88H56N8O3Ru2
• Molecular Weight: 1475.61 g/mol
• Exact Mass: 1476.26
• IUPAC Name: tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
• SMILES: [O-2].[O-2].[O-2].[Ru+3].[Ru+3].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
• InChI: InChI=1S/2C44H28N4.3O.2Ru/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;;;;/h2*1-28H;;;;;/q;;3*-2;2*+3
• InChIKey: NSJRSAMQWZJTDT-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 198.30 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1475.61
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The IUPAC name of tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (CID 139129367) is tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

What is the SMILES notation for tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The canonical SMILES for tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is [O-2].[O-2].[O-2].[Ru+3].[Ru+3].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.

What is the InChIKey of tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The InChIKey is NSJRSAMQWZJTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28N4.3O.2Ru/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;;;;/h2*1-28H;;;;;/q;;3*-2;2*+3.

What are the key properties of tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) has a molecular weight of 1475.61 g/mol, XLogP of 15.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tris(oxygen(2-));bis(ruthenium(3+));bis(5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is sourced from PubChem (CID 139129367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).