CID 158966292

C₁₈₀H₁₂₀Ir₅N₂₅ — CID 158966292

About CID 158966292

CID 158966292 (PubChem CID 158966292) has the molecular formula C₁₈₀H₁₂₀Ir₅N₂₅ and a molecular weight of 3594.20 g/mol.

Molecular Properties

• Compound Name: CID 158966292
• PubChem CID: 158966292
• Molecular Formula: C₁₈₀H₁₂₀Ir₅N₂₅
• Molecular Weight: 3594.20 g/mol
• Exact Mass: 3595.83
• IUPAC Name: —
• SMILES: CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnc2c3cc4c(ccc5ccccc54)cc3c3cccnc3n12.[c-]1cnc2c3cc4cc5ccccc5cc4cc3c3cccnc3n12.[c-]1cnc2c3cc4ccc5ccccc5c4cc3c3cccnc3n12.[c-]1cnc2c3ccc4c5ccccc5ccc4c3c3cccnc3n12.[c-]1cnc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12
• InChI: InChI=1S/5C22H12N3.5C14H12N2.5Ir/c1-2-5-15-14(4-1)7-8-17-16(15)9-10-19-20(17)18-6-3-11-23-21(18)25-13-12-24-22(19)25;1-2-5-15-13-19-16(12-14(15)4-1)7-8-18-20(19)17-6-3-9-23-21(17)25-11-10-24-22(18)25;1-2-5-16-14(4-1)7-8-15-12-20-19(13-18(15)16)17-6-3-9-23-21(17)25-11-10-24-22(20)25;1-2-5-16-14(4-1)7-8-15-12-19-17-6-3-9-23-21(17)25-11-10-24-22(25)20(19)13-18(15)16;1-2-5-15-11-17-13-20-19(12-16(17)10-14(15)4-1)18-6-3-7-23-21(18)25-9-8-24-22(20)25;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h1-12H;3*1-10,12-13H;1-8,10-13H;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
• InChIKey: FDAHTBUUDLXRFH-UHFFFAOYSA-N
• XLogP: 41.67
• TPSA: 183.35 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 5
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3594.20
LogP ≤ 5	41.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158966292?

The IUPAC name of CID 158966292 (CID 158966292) is not available.

What is the SMILES notation for CID 158966292?

The canonical SMILES for CID 158966292 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnc2c3cc4c(ccc5ccccc54)cc3c3cccnc3n12.[c-]1cnc2c3cc4cc5ccccc5cc4cc3c3cccnc3n12.[c-]1cnc2c3cc4ccc5ccccc5c4cc3c3cccnc3n12.[c-]1cnc2c3ccc4c5ccccc5ccc4c3c3cccnc3n12.[c-]1cnc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12.

What is the InChIKey of CID 158966292?

The InChIKey is FDAHTBUUDLXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H12N3.5C14H12N2.5Ir/c1-2-5-15-14(4-1)7-8-17-16(15)9-10-19-20(17)18-6-3-11-23-21(18)25-13-12-24-22(19)25;1-2-5-15-13-19-16(12-14(15)4-1)7-8-18-20(19)17-6-3-9-23-21(17)25-11-10-24-22(18)25;1-2-5-16-14(4-1)7-8-15-12-20-19(13-18(15)16)17-6-3-9-23-21(17)25-11-10-24-22(20)25;1-2-5-16-14(4-1)7-8-15-12-19-17-6-3-9-23-21(17)25-11-10-24-22(25)20(19)13-18(15)16;1-2-5-15-11-17-13-20-19(12-16(17)10-14(15)4-1)18-6-3-7-23-21(18)25-9-8-24-22(20)25;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h1-12H;3*1-10,12-13H;1-8,10-13H;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3.

What are the key properties of CID 158966292?

CID 158966292 has a molecular weight of 3594.20 g/mol, XLogP of 41.67, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158966292 is sourced from PubChem (CID 158966292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158966292 — identifiers, structure, computed properties (public domain)

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