CID 159547235

C148H134Ir3N6O6-6 — CID 159547235

About CID 159547235

CID 159547235 (PubChem CID 159547235) has the molecular formula C148H134Ir3N6O6-6 and a molecular weight of 2693.53 g/mol.

Molecular Properties

• Compound Name: CID 159547235
• PubChem CID: 159547235
• Molecular Formula: C148H134Ir3N6O6-6
• Molecular Weight: 2693.53 g/mol
• Exact Mass: 2694.08
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4c4oc5ccccc5c4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(cc23)oc2c3ccccc3ccc42)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C33H26NO2.C17H20N.2C16H18N.3Ir/c1-19-18-34-26(16-20(19)17-33(2,3)4)23-13-9-14-25-29-28-24-12-7-8-15-27(24)35-31(28)21-10-5-6-11-22(21)32(29)36-30(23)25;1-19-18-34-28(16-20(19)17-33(2,3)4)27-10-7-9-22-24-14-15-25-26(31(24)36-32(22)27)13-12-23-21-8-5-6-11-29(21)35-30(23)25;1-19-18-34-28(14-21(19)17-33(2,3)4)25-11-7-10-23-26-15-30-27(16-29(26)36-32(23)25)24-13-12-20-8-5-6-9-22(20)31(24)35-30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;;;/h5-12,14-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;5-10,12-16,18H,17H2,1-4H3;5-8,10,12H,11H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;;;/q6*-1;;;/i3*1D3,17D2;1D3,11D2;2*11D2
• InChIKey: NRISZYYOQIERJC-JSFYNRCWSA-N
• XLogP: 40.91
• TPSA: 156.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2693.53
LogP ≤ 5	40.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159547235?

The IUPAC name of CID 159547235 (CID 159547235) is not available.

What is the SMILES notation for CID 159547235?

The canonical SMILES for CID 159547235 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3c2ccc2c4ccccc4oc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4c4oc5ccccc5c4c32)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(cc23)oc2c3ccccc3ccc42)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[2H]C([2H])(c1ccc(-c2[c-]cccc2)nc1)C(C)(C)C.[Ir].[Ir].[Ir].

What is the InChIKey of CID 159547235?

The InChIKey is NRISZYYOQIERJC-JSFYNRCWSA-N. The full InChI is InChI=1S/3C33H26NO2.C17H20N.2C16H18N.3Ir/c1-19-18-34-26(16-20(19)17-33(2,3)4)23-13-9-14-25-29-28-24-12-7-8-15-27(24)35-31(28)21-10-5-6-11-22(21)32(29)36-30(23)25;1-19-18-34-28(16-20(19)17-33(2,3)4)27-10-7-9-22-24-14-15-25-26(31(24)36-32(22)27)13-12-23-21-8-5-6-11-29(21)35-30(23)25;1-19-18-34-28(14-21(19)17-33(2,3)4)25-11-7-10-23-26-15-30-27(16-29(26)36-32(23)25)24-13-12-20-8-5-6-9-22(20)31(24)35-30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;2*1-16(2,3)11-13-9-10-15(17-12-13)14-7-5-4-6-8-14;;;/h5-12,14-16,18H,17H2,1-4H3;5-9,11-16,18H,17H2,1-4H3;5-10,12-16,18H,17H2,1-4H3;5-8,10,12H,11H2,1-4H3;2*4-7,9-10,12H,11H2,1-3H3;;;/q6*-1;;;/i3*1D3,17D2;1D3,11D2;2*11D2;;;.

What are the key properties of CID 159547235?

CID 159547235 has a molecular weight of 2693.53 g/mol, XLogP of 40.91, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159547235 is sourced from PubChem (CID 159547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).