CID 160809287

C144H108F2Ir4N28-16 — CID 160809287

About CID 160809287

CID 160809287 (PubChem CID 160809287) has the molecular formula C144H108F2Ir4N28-16 and a molecular weight of 3037.51 g/mol.

Molecular Properties

• Compound Name: CID 160809287
• PubChem CID: 160809287
• Molecular Formula: C144H108F2Ir4N28-16
• Molecular Weight: 3037.51 g/mol
• Exact Mass: 3038.79
• IUPAC Name: —
• SMILES: CC1(C)CC(C)(C)c2nc3c(nc21)N(c1[c-]cccc1)[CH-]N3c1ccccc1.CN1[CH-]N(c2[c-]cc(C#N)cc2)c2ccccc21.Fc1c[c-]c(N2[CH-]N(c3ccc(F)cc3)c3nccnc32)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21
• InChI: InChI=1S/C24H24N4.C19H14N2.C18H13N3.C17H10F2N4.3C17H12N4.C15H11N3.4Ir/c1-23(2)15-24(3,4)20-19(23)25-21-22(26-20)28(18-13-9-6-10-14-18)16-27(21)17-11-7-5-8-12-17;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-3-8-15(9-4-1)20-14-21(16-10-5-2-6-11-16)18-17(20)12-7-13-19-18;18-12-1-5-14(6-2-12)22-11-23(15-7-3-13(19)4-8-15)17-16(22)20-9-10-21-17;3*1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13;;;;/h5-13,16H,15H2,1-4H3;1-11,13-15H;1-10,12-14H;1-7,9-11H;3*1-9,11-13H;2-8,11H,1H3;;;;/q8*-2
• InChIKey: YQKYQBONZUDHSZ-UHFFFAOYSA-N
• XLogP: 32.91
• TPSA: 217.42 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3037.51
LogP ≤ 5	32.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160809287?

The IUPAC name of CID 160809287 (CID 160809287) is not available.

What is the SMILES notation for CID 160809287?

The canonical SMILES for CID 160809287 is CC1(C)CC(C)(C)c2nc3c(nc21)N(c1[c-]cccc1)[CH-]N3c1ccccc1.CN1[CH-]N(c2[c-]cc(C#N)cc2)c2ccccc21.Fc1c[c-]c(N2[CH-]N(c3ccc(F)cc3)c3nccnc32)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.

What is the InChIKey of CID 160809287?

The InChIKey is YQKYQBONZUDHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4.C19H14N2.C18H13N3.C17H10F2N4.3C17H12N4.C15H11N3.4Ir/c1-23(2)15-24(3,4)20-19(23)25-21-22(26-20)28(18-13-9-6-10-14-18)16-27(21)17-11-7-5-8-12-17;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;1-3-8-15(9-4-1)20-14-21(16-10-5-2-6-11-16)18-17(20)12-7-13-19-18;18-12-1-5-14(6-2-12)22-11-23(15-7-3-13(19)4-8-15)17-16(22)20-9-10-21-17;3*1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;1-17-11-18(15-5-3-2-4-14(15)17)13-8-6-12(10-16)7-9-13;;;;/h5-13,16H,15H2,1-4H3;1-11,13-15H;1-10,12-14H;1-7,9-11H;3*1-9,11-13H;2-8,11H,1H3;;;;/q8*-2;;;;.

What are the key properties of CID 160809287?

CID 160809287 has a molecular weight of 3037.51 g/mol, XLogP of 32.91, 15 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160809287 is sourced from PubChem (CID 160809287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).