CID 162299950

C174H128B5Ir5N23-4 — CID 162299950

About CID 162299950

CID 162299950 (PubChem CID 162299950) has the molecular formula C174H128B5Ir5N23-4 and a molecular weight of 3556.24 g/mol.

Molecular Properties

• Compound Name: CID 162299950
• PubChem CID: 162299950
• Molecular Formula: C174H128B5Ir5N23-4
• Molecular Weight: 3556.24 g/mol
• Exact Mass: 3558.94
• IUPAC Name: —
• SMILES: CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/5C22H16BN3.C15H11N2.C15H10N.C14H12N2.C11H8N.C9H7N2.5Ir/c5*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h5*2-11,13-15H,1H3;1-7,9-12H;1-6,8-11H;2-7,9-11H,1H3;1-6,8-9H;1-5,7-8H;;;;;/q5*-2;2*-1;-2;2*-1;;4*+3
• InChIKey: XSBIEYGAUQKJKH-UHFFFAOYSA-N
• XLogP: 33.29
• TPSA: 116.50 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3556.24
LogP ≤ 5	33.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162299950?

The IUPAC name of CID 162299950 (CID 162299950) is not available.

What is the SMILES notation for CID 162299950?

The canonical SMILES for CID 162299950 is CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1C=C2B3c4ccccc4-c4ccccc4N3c3ccc[c-]c3N2[CH-]1.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of CID 162299950?

The InChIKey is XSBIEYGAUQKJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H16BN3.C15H11N2.C15H10N.C14H12N2.C11H8N.C9H7N2.5Ir/c5*1-24-14-22-23-18-10-4-2-8-16(18)17-9-3-5-11-19(17)26(23)21-13-7-6-12-20(21)25(22)15-24;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;/h5*2-11,13-15H,1H3;1-7,9-12H;1-6,8-11H;2-7,9-11H,1H3;1-6,8-9H;1-5,7-8H;;;;;/q5*-2;2*-1;-2;2*-1;;4*+3.

What are the key properties of CID 162299950?

CID 162299950 has a molecular weight of 3556.24 g/mol, XLogP of 33.29, 6 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162299950 is sourced from PubChem (CID 162299950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).